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PUBCHEM-ZINC02748888

MMsINC code: MMs02916160

Type: Neutral
Formula: C19H21ClN2O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C19H21ClN2O2/c1-13-17(18(22-24-13)15-9-5-6-10-16(15)20)19(23)21-12-11-14-7-3-2-4-8-14/h5-7,9-10H,2-4,8,11-12H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.1844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.842 g/mol  logS: -5.58757  SlogP: 4.92372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697424  Sterimol/B1: 2.24513  Sterimol/B2: 3.47915  Sterimol/B3: 4.56995
  Sterimol/B4: 10.2988  Sterimol/L: 15.3943 
 
 Surface and Volume Properties
  Accessible surface: 617.282  Positive charged surface: 356.316  Negative charged surface: 260.966  Volume: 332.375
  Hydrophobic surface: 553.799  Hydrophilic surface: 63.483
 
 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.