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PUBCHEM-ZINC06621352

MMsINC code: MMs03824715

Type: Neutral
Formula: C18H18N2O2
SMILES:   OC(=O)C(n1c2c(nc1Cc1ccccc1)cccc2)CC
InChI:   InChI=1/C18H18N2O2/c1-2-15(18(21)22)20-16-11-7-6-10-14(16)19-17(20)12-13-8-4-3-5-9-13/h3-11,15H,2,12H2,1H3,(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.8908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -3.85816  SlogP: 3.75827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214127  Sterimol/B1: 2.54149  Sterimol/B2: 3.85225  Sterimol/B3: 5.97028
  Sterimol/B4: 7.00585  Sterimol/L: 13.1729 
 
 Surface and Volume Properties
  Accessible surface: 503.053  Positive charged surface: 300.977  Negative charged surface: 202.076  Volume: 292
  Hydrophobic surface: 390.087  Hydrophilic surface: 112.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03824716
PUBCHEM-ZINC06621352