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COMGENEX-ZINC06723831

 MMsINC code: MMs01194573
Type: Neutral
Formula: C19H24FN3O
SMILES:   Fc1ccccc1Cn1ccnc1CN(C(=O)C1CCC1)C(C)C
InChI:   InChI=1/C19H24FN3O/c1-14(2)23(19(24)15-7-5-8-15)13-18-21-10-11-22(18)12-16-6-3-4-9-17(16)20/h3-4,6,9-11,14-15H,5,7-8,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.419 g/mol  logS: -3.29645  SlogP: 4.1404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215434  Sterimol/B1: 3.2056  Sterimol/B2: 3.40817  Sterimol/B3: 5.96058
  Sterimol/B4: 6.30583  Sterimol/L: 15.0461 
 
 Surface and Volume Properties
  Accessible surface: 572.417  Positive charged surface: 271.246  Negative charged surface: 151.949  Volume: 332.5
  Hydrophobic surface: 497.404  Hydrophilic surface: 75.013
 
 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.