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COMGENEX-ZINC06689466

 MMsINC code: MMs01184592
Type: Neutral
Formula: C22H22FN3O
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1ccccc1C)C1CC1
InChI:   InChI=1/C22H22FN3O/c1-16-6-2-3-7-17(16)14-25-13-12-24-21(25)15-26(18-10-11-18)22(27)19-8-4-5-9-20(19)23/h2-9,12-13,18H,10-11,14-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=382.794 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: 0.224505  Sterimol/B1: 3.32342  Sterimol/B2: 4.20696  Sterimol/B3: 4.43326
  Sterimol/B4: 9.1429  Sterimol/L: 12.8654 
 
 Surface and Volume Properties
  Accessible surface: 552.6  Positive charged surface: 338.859  Negative charged surface: 213.741  Volume: 344.875
  Hydrophobic surface: 477.081  Hydrophilic surface: 75.519
 
 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.