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PUBCHEM-ZINC00556190

 MMsINC code: MMs02701976
Type: Neutral
Formula: C19H18N2O2
SMILES:   O(CC(=O)n1nc(cc1C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H18N2O2/c1-14-12-15(2)21(20-14)19(22)13-23-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -5.00012  SlogP: 3.88614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00477396  Sterimol/B1: 2.10272  Sterimol/B2: 2.51224  Sterimol/B3: 2.51585
  Sterimol/B4: 7.5505  Sterimol/L: 18.6514 
 
 Surface and Volume Properties
  Accessible surface: 591.062  Positive charged surface: 324.003  Negative charged surface: 255.988  Volume: 308.125
  Hydrophobic surface: 536.544  Hydrophilic surface: 54.518
 
 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.