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COMGENEX-ZINC06689874

 MMsINC code: MMs01185059
Type: Neutral
Formula: C18H22FN3O
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)C(C)C)C1CC1
InChI:   InChI=1/C18H22FN3O/c1-13(2)18(23)22(16-7-8-16)12-17-20-9-10-21(17)11-14-3-5-15(19)6-4-14/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.392 g/mol  logS: -2.78123  SlogP: 3.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19188  Sterimol/B1: 2.09976  Sterimol/B2: 3.93476  Sterimol/B3: 4.03469
  Sterimol/B4: 8.12164  Sterimol/L: 13.78 
 
 Surface and Volume Properties
  Accessible surface: 542.833  Positive charged surface: 356.596  Negative charged surface: 186.237  Volume: 316
  Hydrophobic surface: 426.875  Hydrophilic surface: 115.958
 
 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.