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COMGENEX-ZINC06690693

 MMsINC code: MMs01186181
Type: Neutral
Formula: C18H25FN4O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(CC(C)C)C(=O)NCC
InChI:   InChI=1/C18H25FN4O/c1-4-20-18(24)23(11-14(2)3)13-17-21-8-9-22(17)12-15-6-5-7-16(19)10-15/h5-10,14H,4,11-13H2,1-3H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.423 g/mol  logS: -2.71713  SlogP: 3.7908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101525  Sterimol/B1: 3.50567  Sterimol/B2: 4.09028  Sterimol/B3: 5.21785
  Sterimol/B4: 6.66877  Sterimol/L: 16.5061 
 
 Surface and Volume Properties
  Accessible surface: 592.225  Positive charged surface: 390.914  Negative charged surface: 201.311  Volume: 335.625
  Hydrophobic surface: 472.456  Hydrophilic surface: 119.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.