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PUBCHEM-ZINC06168564

 MMsINC code: MMs03577051
Type: Neutral
Formula: C29H34ClN2O3+
SMILES:   Clc1cc2[nH]c([n+](c2cc1)-c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)-c1
cccc(OC)c1OC
InChI:   InChI=1/C29H33ClN2O3/c1-28(2,3)20-15-18(16-21(25(20)33)29(4,5)6)32-23-13-12-17(30)14-22(23)31-27(32)19-10-9-11-24(34-7)26(19)35-8/h9-16,33H,1-8H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.055 g/mol  logS: -10.0691  SlogP: 7.0828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323039  Sterimol/B1: 2.45584  Sterimol/B2: 7.07341  Sterimol/B3: 7.43604
  Sterimol/B4: 8.5503  Sterimol/L: 15.7755 
 
 Surface and Volume Properties
  Accessible surface: 738.679  Positive charged surface: 483.418  Negative charged surface: 255.261  Volume: 488.125
  Hydrophobic surface: 592.466  Hydrophilic surface: 146.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.