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CHEMBRIDGE-ZINC00279653

MMsINC code: MMs00600479

Type: Neutral
Formula: C16H19NO2
SMILES:   O(C)c1cc(NCc2ccccc2C)ccc1OC
InChI:   InChI=1/C16H19NO2/c1-12-6-4-5-7-13(12)11-17-14-8-9-15(18-2)16(10-14)19-3/h4-10,17H,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -3.52392  SlogP: 3.89072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991701  Sterimol/B1: 2.2974  Sterimol/B2: 3.86021  Sterimol/B3: 5.63369
  Sterimol/B4: 6.16975  Sterimol/L: 16.0164 
 
 Surface and Volume Properties
  Accessible surface: 521.228  Positive charged surface: 367.015  Negative charged surface: 154.212  Volume: 267
  Hydrophobic surface: 487.679  Hydrophilic surface: 33.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.