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CHEMBRIDGE-ZINC02108816

 MMsINC code: MMs00702487
Type: Neutral
Formula: C20H23N3O3
SMILES:   O1CCCC1CNc1nc2CC(CC(=O)c2cn1)c1ccc(OC)cc1
InChI:   InChI=1/C20H23N3O3/c1-25-15-6-4-13(5-7-15)14-9-18-17(19(24)10-14)12-22-20(23-18)21-11-16-3-2-8-26-16/h4-7,12,14,16H,2-3,8-11H2,1H3,(H,21,22,23)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.65889  SlogP: 2.98877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367222  Sterimol/B1: 2.2813  Sterimol/B2: 2.6534  Sterimol/B3: 4.53048
  Sterimol/B4: 7.96212  Sterimol/L: 20.7447 
 
 Surface and Volume Properties
  Accessible surface: 641.631  Positive charged surface: 485.9  Negative charged surface: 155.73  Volume: 343
  Hydrophobic surface: 530.517  Hydrophilic surface: 111.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.