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COMGENEX-ZINC06689238

 MMsINC code: MMs01184342
Type: Neutral
Formula: C20H24FN3O
SMILES:   Fc1ccccc1Cn1ccnc1CN(C(=O)C1CCC1)CC1CC1
InChI:   InChI=1/C20H24FN3O/c21-18-7-2-1-4-17(18)13-23-11-10-22-19(23)14-24(12-15-8-9-15)20(25)16-5-3-6-16/h1-2,4,7,10-11,15-16H,3,5-6,8-9,12-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.43 g/mol  logS: -3.27074  SlogP: 4.142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18633  Sterimol/B1: 2.54558  Sterimol/B2: 4.72489  Sterimol/B3: 5.23732
  Sterimol/B4: 7.00551  Sterimol/L: 14.8702 
 
 Surface and Volume Properties
  Accessible surface: 590.083  Positive charged surface: 297.735  Negative charged surface: 159.12  Volume: 343.125
  Hydrophobic surface: 507.918  Hydrophilic surface: 82.165
 
 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.