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IFLAB-ZINC05256106

 MMsINC code: MMs02085797
Type: Neutral
Formula: C19H22ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)NCCC(OCC)=O
InChI:   InChI=1/C19H22ClN3O3/c1-2-26-17(24)9-10-21-19(25)23-13-12-22-11-3-4-16(22)18(23)14-5-7-15(20)8-6-14/h3-8,11,18H,2,9-10,12-13H2,1H3,(H,21,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.856 g/mol  logS: -3.02472  SlogP: 3.5712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0540459  Sterimol/B1: 3.63948  Sterimol/B2: 4.00425  Sterimol/B3: 4.97026
  Sterimol/B4: 7.94153  Sterimol/L: 18.6018 
 
 Surface and Volume Properties
  Accessible surface: 650.831  Positive charged surface: 417.717  Negative charged surface: 233.114  Volume: 348.125
  Hydrophobic surface: 546.699  Hydrophilic surface: 104.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.