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PUBCHEM-ZINC02863163

 MMsINC code: MMs02945406
Type: Neutral
Formula: C19H20N2O2
SMILES:   O(CCCN1C=Nc2c(cccc2)C1=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C19H20N2O2/c1-14-8-9-16(12-15(14)2)23-11-5-10-21-13-20-18-7-4-3-6-17(18)19(21)22/h3-4,6-9,12-13H,5,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.97607  SlogP: 3.88814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414433  Sterimol/B1: 3.18416  Sterimol/B2: 3.56033  Sterimol/B3: 4.12741
  Sterimol/B4: 5.07127  Sterimol/L: 19.3225 
 
 Surface and Volume Properties
  Accessible surface: 584.797  Positive charged surface: 369.848  Negative charged surface: 214.949  Volume: 309.625
  Hydrophobic surface: 514.073  Hydrophilic surface: 70.724
 
 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.