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ASINEX-ZINC00460297

MMsINC code: MMs00135680

Type: Neutral
Formula: C19H18N2O3
SMILES:   O=C1N(C(=O)CC1Cc1ccccc1)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C19H18N2O3/c1-13(22)20-16-8-5-9-17(12-16)21-18(23)11-15(19(21)24)10-14-6-3-2-4-7-14/h2-9,12,15H,10-11H2,1H3,(H,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -3.69435  SlogP: 2.76717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103033  Sterimol/B1: 2.39715  Sterimol/B2: 4.13247  Sterimol/B3: 6.09294
  Sterimol/B4: 6.49774  Sterimol/L: 17.5383 
 
 Surface and Volume Properties
  Accessible surface: 576.085  Positive charged surface: 336.208  Negative charged surface: 239.876  Volume: 307.75
  Hydrophobic surface: 468.717  Hydrophilic surface: 107.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.