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MAYBRIDGE-ZINC00109976

 MMsINC code: MMs02133237
Type: Neutral
Formula: C19H18N2O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H18N2O3/c1-13-18(14(2)21(20-13)15-7-5-4-6-8-15)19(22)24-17-11-9-16(23-3)10-12-17/h4-12H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.33001  SlogP: 3.71694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249184  Sterimol/B1: 2.21445  Sterimol/B2: 2.72272  Sterimol/B3: 3.75582
  Sterimol/B4: 7.74148  Sterimol/L: 19.3512 
 
 Surface and Volume Properties
  Accessible surface: 591.192  Positive charged surface: 345.799  Negative charged surface: 245.393  Volume: 316
  Hydrophobic surface: 530.977  Hydrophilic surface: 60.215
 
 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.