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COMGENEX-ZINC06734821

 MMsINC code: MMs01197369
Type: Tautomer
Formula: C22H23ClN4
SMILES:   Clc1ccc(cc1)-c1nc(C)c(Cc2ccccc2)c(n1)N1CCNCC1
InChI:   InChI=1/C22H23ClN4/c1-16-20(15-17-5-3-2-4-6-17)22(27-13-11-24-12-14-27)26-21(25-16)18-7-9-19(23)10-8-18/h2-10,24H,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.907 g/mol  logS: -5.97846  SlogP: 4.10579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167183  Sterimol/B1: 2.24742  Sterimol/B2: 2.46211  Sterimol/B3: 5.82994
  Sterimol/B4: 9.57096  Sterimol/L: 16.2852 
 
 Surface and Volume Properties
  Accessible surface: 619.44  Positive charged surface: 373.769  Negative charged surface: 240.187  Volume: 369.75
  Hydrophobic surface: 564.815  Hydrophilic surface: 54.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01197368
COMGENEX-ZINC06734821