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COMGENEX-ZINC06689557

 MMsINC code: MMs01184689
Type: Neutral
Formula: C23H30FN3O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)C1CCCC1)C1CCCCC1
InChI:   InChI=1/C23H30FN3O/c24-20-10-6-7-18(15-20)16-26-14-13-25-22(26)17-27(21-11-2-1-3-12-21)23(28)19-8-4-5-9-19/h6-7,10,13-15,19,21H,1-5,8-9,11-12,16-17H2

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Potential Energy
Epot(MMFF94)=73.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.511 g/mol  logS: -4.62839  SlogP: 5.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181642  Sterimol/B1: 2.53547  Sterimol/B2: 4.92739  Sterimol/B3: 6.31093
  Sterimol/B4: 6.9173  Sterimol/L: 16.7727 
 
 Surface and Volume Properties
  Accessible surface: 630.896  Positive charged surface: 438.913  Negative charged surface: 191.984  Volume: 386.125
  Hydrophobic surface: 587.776  Hydrophilic surface: 43.12
 
 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.