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ENAMINE-ZINC03242226

 MMsINC code: MMs01325505
Type: Neutral
Formula: C25H22FN3O
SMILES:   Fc1ccc(-n2nc(cc2NC(=O)CC(c2ccccc2)c2ccccc2)C)cc1
InChI:   InChI=1/C25H22FN3O/c1-18-16-24(29(28-18)22-14-12-21(26)13-15-22)27-25(30)17-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,23H,17H2,1H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=135.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.469 g/mol  logS: -6.01426  SlogP: 5.48052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123965  Sterimol/B1: 2.1726  Sterimol/B2: 2.82717  Sterimol/B3: 6.4132
  Sterimol/B4: 10.0082  Sterimol/L: 16.2159 
 
 Surface and Volume Properties
  Accessible surface: 697.73  Positive charged surface: 373.371  Negative charged surface: 324.36  Volume: 388.875
  Hydrophobic surface: 668.262  Hydrophilic surface: 29.468
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.