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COMGENEX-ZINC04489872

 MMsINC code: MMs01141375
Type: Neutral
Formula: C23H25FN4O
SMILES:   Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CCN(CC1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C23H25FN4O/c1-3-26-12-14-27(15-13-26)23(29)22-16-21(18-6-8-19(24)9-7-18)25-28(22)20-10-4-17(2)5-11-20/h4-11,16H,3,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.478 g/mol  logS: -5.26987  SlogP: 3.76452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916586  Sterimol/B1: 2.79914  Sterimol/B2: 4.89718  Sterimol/B3: 6.38339
  Sterimol/B4: 9.67948  Sterimol/L: 16.1578 
 
 Surface and Volume Properties
  Accessible surface: 677.916  Positive charged surface: 443.302  Negative charged surface: 234.615  Volume: 383.25
  Hydrophobic surface: 620.535  Hydrophilic surface: 57.381
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01141376
COMGENEX-ZINC04489872