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COMGENEX-ZINC06833807

 MMsINC code: MMs01213083
Type: Tautomer
Formula: C23H26N4
SMILES:   n1c(nc(N2CCNCC2)c(Cc2ccccc2)c1C)-c1ccc(cc1)C
InChI:   InChI=1/C23H26N4/c1-17-8-10-20(11-9-17)22-25-18(2)21(16-19-6-4-3-5-7-19)23(26-22)27-14-12-24-13-15-27/h3-11,24H,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.887 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: 0.130195  Sterimol/B1: 3.61426  Sterimol/B2: 4.86211  Sterimol/B3: 5.42013
  Sterimol/B4: 6.4292  Sterimol/L: 15.9892 
 
 Surface and Volume Properties
  Accessible surface: 624.56  Positive charged surface: 416.202  Negative charged surface: 202.679  Volume: 370.75
  Hydrophobic surface: 572.637  Hydrophilic surface: 51.923
 
 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:


MMs01213082
COMGENEX-ZINC06833807