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COMGENEX-ZINC06689779

 MMsINC code: MMs01184949
Type: Neutral
Formula: C22H31FN4O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)NC(C)(C)C)C1CCCCC1
InChI:   InChI=1/C22H31FN4O/c1-22(2,3)25-21(28)27(19-10-5-4-6-11-19)16-20-24-12-13-26(20)15-17-8-7-9-18(23)14-17/h7-9,12-14,19H,4-6,10-11,15-16H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.515 g/mol  logS: -4.11194  SlogP: 5.2461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197586  Sterimol/B1: 3.48112  Sterimol/B2: 3.87474  Sterimol/B3: 5.92983
  Sterimol/B4: 8.42267  Sterimol/L: 15.4596 
 
 Surface and Volume Properties
  Accessible surface: 647.048  Positive charged surface: 440.935  Negative charged surface: 206.112  Volume: 392.125
  Hydrophobic surface: 561.674  Hydrophilic surface: 85.374
 
 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.