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CHEMDIV-ZINC05005914

MMsINC code: MMs00978132

Type: Neutral
Formula: C19H20N2O3
SMILES:   O=C1N(Cc2c1c(ccc2)C(=O)Nc1ccc(cc1)C)CCOC
InChI:   InChI=1/C19H20N2O3/c1-13-6-8-15(9-7-13)20-18(22)16-5-3-4-14-12-21(10-11-24-2)19(23)17(14)16/h3-9H,10-12H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.13397  SlogP: 3.11592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616336  Sterimol/B1: 2.72224  Sterimol/B2: 3.44279  Sterimol/B3: 4.01009
  Sterimol/B4: 8.23937  Sterimol/L: 17.3489 
 
 Surface and Volume Properties
  Accessible surface: 594.711  Positive charged surface: 420.98  Negative charged surface: 173.73  Volume: 318
  Hydrophobic surface: 533.699  Hydrophilic surface: 61.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.