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AURORAFEINCHEMIE-ZINC00499786

MMsINC code: MMs00447157

Type: Ionized
Formula: C20H23ClNO+
SMILES:   Clc1ccc(cc1)C(O)(C1C2CC[NH+](C1)CC2)c1ccccc1
InChI:   InChI=1/C20H22ClNO/c21-18-8-6-17(7-9-18)20(23,16-4-2-1-3-5-16)19-14-22-12-10-15(19)11-13-22/h1-9,15,19,23H,10-14H2/p+1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.863 g/mol  logS: -4.38547  SlogP: 2.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230511  Sterimol/B1: 2.51429  Sterimol/B2: 3.41534  Sterimol/B3: 4.59023
  Sterimol/B4: 9.19778  Sterimol/L: 13.7233 
 
 Surface and Volume Properties
  Accessible surface: 540.569  Positive charged surface: 350.603  Negative charged surface: 189.967  Volume: 327.25
  Hydrophobic surface: 473.471  Hydrophilic surface: 67.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs00447156
AURORAFEINCHEMIE-ZINC00499786