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PUBCHEM-ZINC00527732

MMsINC code: MMs02699874

Type: Neutral
Formula: C17H18N2O2
SMILES:   O(CCn1c2c(nc1)cccc2)c1ccc(cc1OC)C
InChI:   InChI=1/C17H18N2O2/c1-13-7-8-16(17(11-13)20-2)21-10-9-19-12-18-14-5-3-4-6-15(14)19/h3-8,11-12H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -4.06761  SlogP: 3.69872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853203  Sterimol/B1: 2.49943  Sterimol/B2: 4.24092  Sterimol/B3: 4.64902
  Sterimol/B4: 7.38817  Sterimol/L: 15.6732 
 
 Surface and Volume Properties
  Accessible surface: 552.743  Positive charged surface: 375.757  Negative charged surface: 176.986  Volume: 285.5
  Hydrophobic surface: 510.981  Hydrophilic surface: 41.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.