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COMGENEX-ZINC06696870

 MMsINC code: MMs01188760
Type: Neutral
Formula: C21H22FN3O2
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1ccccc1)CCOC
InChI:   InChI=1/C21H22FN3O2/c1-27-14-13-25(21(26)18-9-5-6-10-19(18)22)16-20-23-11-12-24(20)15-17-7-3-2-4-8-17/h2-12H,13-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.424 g/mol  logS: -3.72849  SlogP: 3.8921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228013  Sterimol/B1: 2.08855  Sterimol/B2: 5.13539  Sterimol/B3: 5.41033
  Sterimol/B4: 10.2014  Sterimol/L: 15.1722 
 
 Surface and Volume Properties
  Accessible surface: 603.776  Positive charged surface: 411.786  Negative charged surface: 191.99  Volume: 349.625
  Hydrophobic surface: 565.98  Hydrophilic surface: 37.796
 
 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.