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COMGENEX-ZINC04913376

 MMsINC code: MMs01167654
Type: Neutral
Formula: C20H20N4O2
SMILES:   O1N=C(CC1CN(C(=O)Nc1cc(ccc1)C#N)C)c1ccc(cc1)C
InChI:   InChI=1/C20H20N4O2/c1-14-6-8-16(9-7-14)19-11-18(26-23-19)13-24(2)20(25)22-17-5-3-4-15(10-17)12-21/h3-10,18H,11,13H2,1-2H3,(H,22,25)/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -4.50461  SlogP: 3.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487723  Sterimol/B1: 3.33097  Sterimol/B2: 4.53331  Sterimol/B3: 5.05723
  Sterimol/B4: 5.34942  Sterimol/L: 19.9552 
 
 Surface and Volume Properties
  Accessible surface: 641.874  Positive charged surface: 393.758  Negative charged surface: 248.116  Volume: 342
  Hydrophobic surface: 496.439  Hydrophilic surface: 145.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.