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COMGENEX-ZINC06724083

 MMsINC code: MMs01194824
Type: Neutral
Formula: C25H30FN3O
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC(C)C
InChI:   InChI=1/C25H30FN3O/c1-17(2)14-29(25(30)21-8-6-7-9-23(21)26)16-24-27-10-11-28(24)15-22-19(4)12-18(3)13-20(22)5/h6-13,17H,14-16H2,1-5H3

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Potential Energy
Epot(MMFF94)=180.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.533 g/mol  logS: -5.73836  SlogP: 5.82696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793375  Sterimol/B1: 3.88301  Sterimol/B2: 4.7926  Sterimol/B3: 5.25388
  Sterimol/B4: 5.66714  Sterimol/L: 17.0227 
 
 Surface and Volume Properties
  Accessible surface: 663.446  Positive charged surface: 430.913  Negative charged surface: 232.533  Volume: 411.375
  Hydrophobic surface: 587.134  Hydrophilic surface: 76.312
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.