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CHEMDIV-ZINC00253922

MMsINC code: MMs00846619

Type: Neutral
Formula: C18H21ClN2O3
SMILES:   Clc1ccc(cc1)CNC(=O)c1c(C)c(n(C)c1C)C(OCC)=O
InChI:   InChI=1/C18H21ClN2O3/c1-5-24-18(23)16-11(2)15(12(3)21(16)4)17(22)20-10-13-6-8-14(19)9-7-13/h6-9H,5,10H2,1-4H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.5981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.83 g/mol  logS: -3.70615  SlogP: 4.02764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906917  Sterimol/B1: 3.76031  Sterimol/B2: 3.85274  Sterimol/B3: 5.47334
  Sterimol/B4: 5.81687  Sterimol/L: 18.6298 
 
 Surface and Volume Properties
  Accessible surface: 628.399  Positive charged surface: 371.477  Negative charged surface: 256.922  Volume: 333.75
  Hydrophobic surface: 520.94  Hydrophilic surface: 107.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.