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PUBCHEM-ZINC00614084

 MMsINC code: MMs02713497
Type: Neutral
Formula: C19H20N2O2
SMILES:   O(CCN1C=Nc2c(cccc2)C1=O)c1c(C)c(ccc1C)C
InChI:   InChI=1/C19H20N2O2/c1-13-8-9-14(2)18(15(13)3)23-11-10-21-12-20-17-7-5-4-6-16(17)19(21)22/h4-9,12H,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.62132  SlogP: 3.80646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126042  Sterimol/B1: 3.54357  Sterimol/B2: 4.36904  Sterimol/B3: 4.70395
  Sterimol/B4: 5.10097  Sterimol/L: 15.89 
 
 Surface and Volume Properties
  Accessible surface: 545.311  Positive charged surface: 340.51  Negative charged surface: 204.801  Volume: 310
  Hydrophobic surface: 492.335  Hydrophilic surface: 52.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.