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COMGENEX-ZINC06689157

 MMsINC code: MMs01184247
Type: Neutral
Formula: C22H22FN3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1cc(ccc1)C)C1CC1
InChI:   InChI=1/C22H22FN3O/c1-16-3-2-4-17(13-16)14-25-12-11-24-21(25)15-26(20-9-10-20)22(27)18-5-7-19(23)8-6-18/h2-8,11-13,20H,9-10,14-15H2,1H3

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Potential Energy
Epot(MMFF94)=179.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.436 g/mol  logS: -4.61215  SlogP: 4.71652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121655  Sterimol/B1: 2.10561  Sterimol/B2: 5.31898  Sterimol/B3: 5.97939
  Sterimol/B4: 7.13919  Sterimol/L: 14.9498 
 
 Surface and Volume Properties
  Accessible surface: 612.554  Positive charged surface: 373.436  Negative charged surface: 239.118  Volume: 356.375
  Hydrophobic surface: 534.985  Hydrophilic surface: 77.569
 
 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.