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OTAVA-ZINC06143726

 MMsINC code: MMs02606578
Type: Tautomer
Formula: C24H23ClN4O4
SMILES:   Clc1cc(ccc1OCC)/C(/O)=C/1\C(N(CCCn2ccnc2)C(=O)C\1=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/h4-10,13-15,21,30H,2-3,11-12H2,1H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.925 g/mol  logS: -4.21068  SlogP: 4.2041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0681246  Sterimol/B1: 3.36585  Sterimol/B2: 3.59929  Sterimol/B3: 4.88041
  Sterimol/B4: 7.16929  Sterimol/L: 20.321 
 
 Surface and Volume Properties
  Accessible surface: 721.307  Positive charged surface: 472.177  Negative charged surface: 249.13  Volume: 421.375
  Hydrophobic surface: 562.527  Hydrophilic surface: 158.78
 
 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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Parent related molecule:


MMs02606574
OTAVA-ZINC06143726