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ENAMINE-ZINC03368630

 MMsINC code: MMs01400300
Type: Neutral
Formula: C19H18N2O3
SMILES:   O=C1N(N=C(c2c1cccc2)C(OCc1cc(ccc1C)C)=O)C
InChI:   InChI=1/C19H18N2O3/c1-12-8-9-13(2)14(10-12)11-24-19(23)17-15-6-4-5-7-16(15)18(22)21(3)20-17/h4-10H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -5.20937  SlogP: 3.10294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00948656  Sterimol/B1: 2.51231  Sterimol/B2: 2.51676  Sterimol/B3: 2.63263
  Sterimol/B4: 7.88257  Sterimol/L: 16.1351 
 
 Surface and Volume Properties
  Accessible surface: 580.082  Positive charged surface: 357.556  Negative charged surface: 222.525  Volume: 313.875
  Hydrophobic surface: 495.011  Hydrophilic surface: 85.071
 
 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.