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OTAVA-ZINC06143726

 MMsINC code: MMs02606574
Type: Neutral
Formula: C24H23ClN4O4
SMILES:   Clc1cc(ccc1OCC)C(=O)C=1C(N(CCCn2ccnc2)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C24H23ClN4O4/c1-2-33-19-5-4-17(14-18(19)25)22(30)20-21(16-6-8-26-9-7-16)29(24(32)23(20)31)12-3-11-28-13-10-27-15-28/h4-10,13-15,21,31H,2-3,11-12H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.925 g/mol  logS: -4.21068  SlogP: 4.3607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0892693  Sterimol/B1: 3.62971  Sterimol/B2: 4.32724  Sterimol/B3: 5.92094
  Sterimol/B4: 6.90772  Sterimol/L: 20.503 
 
 Surface and Volume Properties
  Accessible surface: 730.651  Positive charged surface: 476.14  Negative charged surface: 254.511  Volume: 424.625
  Hydrophobic surface: 550.672  Hydrophilic surface: 179.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02606577
OTAVA-ZINC06143726


MMs02606578
OTAVA-ZINC06143726


MMs02606575
OTAVA-ZINC06143726


MMs02606576
OTAVA-ZINC06143726