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CHEMBRIDGE-ZINC02861503

MMsINC code: MMs00728472

Type: Neutral
Formula: C18H21NO2
SMILES:   O(CC=C)c1ccc(cc1OC)CNCc1ccccc1
InChI:   InChI=1/C18H21NO2/c1-3-11-21-17-10-9-16(12-18(17)20-2)14-19-13-15-7-5-4-6-8-15/h3-10,12,19H,1,11,13-14H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.49027  SlogP: 4.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816711  Sterimol/B1: 2.30014  Sterimol/B2: 3.47939  Sterimol/B3: 4.56857
  Sterimol/B4: 8.09692  Sterimol/L: 18.0811 
 
 Surface and Volume Properties
  Accessible surface: 595.883  Positive charged surface: 399.04  Negative charged surface: 196.843  Volume: 301.25
  Hydrophobic surface: 496.226  Hydrophilic surface: 99.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00728473
CHEMBRIDGE-ZINC02861503