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COMGENEX-ZINC06663537

 MMsINC code: MMs01176678
Type: Neutral
Formula: C23H22N4O2
SMILES:   o1nc(C)c(c1)C(=O)N(Cc1cc(ccc1)-c1ccccc1)Cc1nccn1C
InChI:   InChI=1/C23H22N4O2/c1-17-21(16-29-25-17)23(28)27(15-22-24-11-12-26(22)2)14-18-7-6-10-20(13-18)19-8-4-3-5-9-19/h3-13,16H,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -4.67699  SlogP: 5.11812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912184  Sterimol/B1: 2.21436  Sterimol/B2: 3.88415  Sterimol/B3: 4.12803
  Sterimol/B4: 9.95081  Sterimol/L: 16.8808 
 
 Surface and Volume Properties
  Accessible surface: 633.656  Positive charged surface: 357.389  Negative charged surface: 264.784  Volume: 376.625
  Hydrophobic surface: 548.124  Hydrophilic surface: 85.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.