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COMGENEX-ZINC04588727

 MMsINC code: MMs01149816
Type: Neutral
Formula: C21H21FN4O2
SMILES:   Fc1ccc(cc1)-c1nc(on1)C1N(CCC1)C(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C21H21FN4O2/c1-2-14-5-3-6-17(13-14)23-21(27)26-12-4-7-18(26)20-24-19(25-28-20)15-8-10-16(22)11-9-15/h3,5-6,8-11,13,18H,2,4,7,12H2,1H3,(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.423 g/mol  logS: -6.72545  SlogP: 4.90257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725093  Sterimol/B1: 2.43008  Sterimol/B2: 2.69226  Sterimol/B3: 4.73318
  Sterimol/B4: 11.3203  Sterimol/L: 16.9092 
 
 Surface and Volume Properties
  Accessible surface: 656.974  Positive charged surface: 396.794  Negative charged surface: 260.18  Volume: 358.125
  Hydrophobic surface: 569.687  Hydrophilic surface: 87.287
 
 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.