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PUBCHEM-ZINC00614122

 MMsINC code: MMs02713515
Type: Neutral
Formula: C19H20N2O2
SMILES:   O(CCN1C=Nc2c(cccc2)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H20N2O2/c1-14(2)15-7-9-16(10-8-15)23-12-11-21-13-20-18-6-4-3-5-17(18)19(21)22/h3-10,13-14H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -5.33082  SlogP: 4.0046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836594  Sterimol/B1: 3.39601  Sterimol/B2: 4.35398  Sterimol/B3: 4.64288
  Sterimol/B4: 5.18446  Sterimol/L: 16.6805 
 
 Surface and Volume Properties
  Accessible surface: 579.559  Positive charged surface: 379.753  Negative charged surface: 199.807  Volume: 308.125
  Hydrophobic surface: 480.708  Hydrophilic surface: 98.851
 
 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.