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COMGENEX-ZINC06837486

 MMsINC code: MMs01215771
Type: Tautomer
Formula: C23H26N4
SMILES:   n1c(nc(N2CCNCC2)c(Cc2ccccc2)c1C)-c1cc(ccc1)C
InChI:   InChI=1/C23H26N4/c1-17-7-6-10-20(15-17)22-25-18(2)21(16-19-8-4-3-5-9-19)23(26-22)27-13-11-24-12-14-27/h3-10,15,24H,11-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.489 g/mol  logS: -5.71809  SlogP: 3.76081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132  Sterimol/B1: 4.00885  Sterimol/B2: 4.23847  Sterimol/B3: 4.91118
  Sterimol/B4: 7.31635  Sterimol/L: 15.3331 
 
 Surface and Volume Properties
  Accessible surface: 625.935  Positive charged surface: 423.172  Negative charged surface: 197.645  Volume: 372.75
  Hydrophobic surface: 568.823  Hydrophilic surface: 57.112
 
 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:


MMs01215770
COMGENEX-ZINC06837486