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PUBCHEM-ZINC03739576

MMsINC code: MMs03065862

Type: Neutral
Formula: C19H20ClN3O2
SMILES:   Clc1cnccc1-c1[nH]c2c(cc(cc2)CC(O)=O)c1CCCCN
InChI:   InChI=1/C19H20ClN3O2/c20-16-11-22-8-6-14(16)19-13(3-1-2-7-21)15-9-12(10-18(24)25)4-5-17(15)23-19/h4-6,8-9,11,23H,1-3,7,10,21H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.1022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.841 g/mol  logS: -3.70691  SlogP: 3.79174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11201  Sterimol/B1: 3.20083  Sterimol/B2: 3.58944  Sterimol/B3: 4.84751
  Sterimol/B4: 9.35711  Sterimol/L: 15.0828 
 
 Surface and Volume Properties
  Accessible surface: 619.378  Positive charged surface: 421.723  Negative charged surface: 193.129  Volume: 337.75
  Hydrophobic surface: 420.244  Hydrophilic surface: 199.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.