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CHEMBRIDGE-ZINC04700787

MMsINC code: MMs00777890

Type: Neutral
Formula: C19H22N2O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1C)c1ccccc1
InChI:   InChI=1/C19H22N2O/c1-16-7-5-6-10-18(16)15-20-11-13-21(14-12-20)19(22)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -3.71357  SlogP: 3.21942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631012  Sterimol/B1: 2.19664  Sterimol/B2: 3.22181  Sterimol/B3: 4.00301
  Sterimol/B4: 6.41805  Sterimol/L: 16.8072 
 
 Surface and Volume Properties
  Accessible surface: 551.743  Positive charged surface: 358.52  Negative charged surface: 193.224  Volume: 306.625
  Hydrophobic surface: 512.378  Hydrophilic surface: 39.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00777891
CHEMBRIDGE-ZINC04700787