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COMGENEX-ZINC06690557

 MMsINC code: MMs01185987
Type: Neutral
Formula: C19H24FN3O2
SMILES:   Fc1ccccc1Cn1ccnc1CN(C(=O)C1CCC1)CCOC
InChI:   InChI=1/C19H24FN3O2/c1-25-12-11-23(19(24)15-6-4-7-15)14-18-21-9-10-22(18)13-16-5-2-3-8-17(16)20/h2-3,5,8-10,15H,4,6-7,11-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.418 g/mol  logS: -2.78467  SlogP: 3.3784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886764  Sterimol/B1: 2.06012  Sterimol/B2: 3.47363  Sterimol/B3: 3.77888
  Sterimol/B4: 9.49507  Sterimol/L: 15.9545 
 
 Surface and Volume Properties
  Accessible surface: 585.589  Positive charged surface: 320.012  Negative charged surface: 130.236  Volume: 339
  Hydrophobic surface: 532.123  Hydrophilic surface: 53.466
 
 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: no related molecules available.