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COMGENEX-ZINC06723425

 MMsINC code: MMs01194120
Type: Neutral
Formula: C23H26FN3O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)c1ccc(cc1)C)CC(C)C
InChI:   InChI=1/C23H26FN3O/c1-17(2)14-27(23(28)20-9-7-18(3)8-10-20)16-22-25-11-12-26(22)15-19-5-4-6-21(24)13-19/h4-13,17H,14-16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.479 g/mol  logS: -4.79052  SlogP: 5.21012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212726  Sterimol/B1: 2.34086  Sterimol/B2: 4.42151  Sterimol/B3: 6.21397
  Sterimol/B4: 9.43157  Sterimol/L: 15.1363 
 
 Surface and Volume Properties
  Accessible surface: 639.249  Positive charged surface: 389.251  Negative charged surface: 249.998  Volume: 379
  Hydrophobic surface: 548.749  Hydrophilic surface: 90.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.