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PUBCHEM-ZINC01203836

 MMsINC code: MMs02787273
Type: Neutral
Formula: C16H19NO2
SMILES:   O=C1N(C(C)C2CC2)C(=O)C2C3C=CC(C12)C13CC1
InChI:   InChI=1/C16H19NO2/c1-8(9-2-3-9)17-14(18)12-10-4-5-11(13(12)15(17)19)16(10)6-7-16/h4-5,8-13H,2-3,6-7H2,1H3/t8-,10-,11+,12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -2.42223  SlogP: 1.9821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165654  Sterimol/B1: 2.66565  Sterimol/B2: 3.65169  Sterimol/B3: 4.43405
  Sterimol/B4: 5.30791  Sterimol/L: 12.8747 
 
 Surface and Volume Properties
  Accessible surface: 448.888  Positive charged surface: 292.432  Negative charged surface: 156.456  Volume: 256.625
  Hydrophobic surface: 293.126  Hydrophilic surface: 155.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.