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IBS-ZINC04026613

 MMsINC code: MMs01875022
Type: Neutral
Formula: C16H23NO2
SMILES:   O1CCC(\N=C\c2ccc(OC)cc2)CC1(CC)C
InChI:   InChI=1/C16H23NO2/c1-4-16(2)11-14(9-10-19-16)17-12-13-5-7-15(18-3)8-6-13/h5-8,12,14H,4,9-11H2,1-3H3/b17-12+/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -3.08735  SlogP: 3.4618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100343  Sterimol/B1: 2.093  Sterimol/B2: 3.13958  Sterimol/B3: 4.80928
  Sterimol/B4: 6.94747  Sterimol/L: 14.5592 
 
 Surface and Volume Properties
  Accessible surface: 512.999  Positive charged surface: 390.633  Negative charged surface: 122.366  Volume: 279.25
  Hydrophobic surface: 459.599  Hydrophilic surface: 53.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.