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COMGENEX-ZINC06753483

 MMsINC code: MMs01199653
Type: Neutral
Formula: C17H21N3O3
SMILES:   O1CCN(CC1)C(=O)c1c(n(nc1C)-c1ccc(OC)cc1)C
InChI:   InChI=1/C17H21N3O3/c1-12-16(17(21)19-8-10-23-11-9-19)13(2)20(18-12)14-4-6-15(22-3)7-5-14/h4-7H,8-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.54757  SlogP: 1.97014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100988  Sterimol/B1: 2.3818  Sterimol/B2: 3.81426  Sterimol/B3: 4.42005
  Sterimol/B4: 7.34211  Sterimol/L: 17.0248 
 
 Surface and Volume Properties
  Accessible surface: 565.838  Positive charged surface: 401.034  Negative charged surface: 164.803  Volume: 311.375
  Hydrophobic surface: 499.667  Hydrophilic surface: 66.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.