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COMGENEX-ZINC06690255

 MMsINC code: MMs01185551
Type: Neutral
Formula: C21H22FN3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1ccccc1)C(C)C
InChI:   InChI=1/C21H22FN3O/c1-16(2)25(21(26)18-8-10-19(22)11-9-18)15-20-23-12-13-24(20)14-17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=91.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.425 g/mol  logS: -4.24027  SlogP: 4.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182966  Sterimol/B1: 2.99202  Sterimol/B2: 3.94082  Sterimol/B3: 4.96717
  Sterimol/B4: 7.52433  Sterimol/L: 16.5169 
 
 Surface and Volume Properties
  Accessible surface: 594.438  Positive charged surface: 353.184  Negative charged surface: 241.254  Volume: 347.25
  Hydrophobic surface: 513.181  Hydrophilic surface: 81.257
 
 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.