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COMGENEX-ZINC06690638

 MMsINC code: MMs01186103
Type: Neutral
Formula: C18H24FN3O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(C)C)C(=O)C(C)C
InChI:   InChI=1/C18H24FN3O/c1-13(2)18(23)22(14(3)4)12-17-20-8-9-21(17)11-15-6-5-7-16(19)10-15/h5-10,13-14H,11-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=75.4025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.408 g/mol  logS: -2.88327  SlogP: 3.9963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165597  Sterimol/B1: 2.3862  Sterimol/B2: 5.17486  Sterimol/B3: 5.24556
  Sterimol/B4: 6.24267  Sterimol/L: 15.4663 
 
 Surface and Volume Properties
  Accessible surface: 551.176  Positive charged surface: 348.39  Negative charged surface: 202.786  Volume: 321
  Hydrophobic surface: 434.743  Hydrophilic surface: 116.433
 
 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.