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COMGENEX-ZINC06723776

 MMsINC code: MMs01194521
Type: Neutral
Formula: C18H22FN3O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(CC1CC1)C(=O)CC
InChI:   InChI=1/C18H22FN3O/c1-2-18(23)22(11-14-6-7-14)13-17-20-8-9-21(17)12-15-4-3-5-16(19)10-15/h3-5,8-10,14H,2,6-7,11-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.392 g/mol  logS: -2.65579  SlogP: 3.7519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119401  Sterimol/B1: 3.00334  Sterimol/B2: 4.45302  Sterimol/B3: 4.90782
  Sterimol/B4: 7.02337  Sterimol/L: 15.3244 
 
 Surface and Volume Properties
  Accessible surface: 563.172  Positive charged surface: 367.476  Negative charged surface: 195.696  Volume: 318
  Hydrophobic surface: 444.7  Hydrophilic surface: 118.472
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.