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OTAVA-ZINC06143726

 MMsINC code: MMs02606576
Type: Tautomer
Formula: C24H23ClN4O4
SMILES:   Clc1cc(ccc1OCC)C(=O)C1C(N(CCCn2ccnc2)C(=O)C1=O)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/h4-10,13-15,20-21H,2-3,11-12H2,1H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.925 g/mol  logS: -4.10902  SlogP: 3.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557651  Sterimol/B1: 4.31506  Sterimol/B2: 4.42425  Sterimol/B3: 5.06514
  Sterimol/B4: 5.394  Sterimol/L: 21.407 
 
 Surface and Volume Properties
  Accessible surface: 724.726  Positive charged surface: 456.049  Negative charged surface: 268.677  Volume: 422.625
  Hydrophobic surface: 554.499  Hydrophilic surface: 170.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02606574
OTAVA-ZINC06143726