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PUBCHEM-ZINC02965230

 MMsINC code: MMs02968499
Type: Neutral
Formula: C28H34ClNO2
SMILES:   Clc1cc(ccc1)CCN(Cc1cc(C)c(OC)cc1C)Cc1cc(C)c(OC)cc1C
InChI:   InChI=1/C28H34ClNO2/c1-19-14-27(31-5)21(3)12-24(19)17-30(11-10-23-8-7-9-26(29)16-23)18-25-13-22(4)28(32-6)15-20(25)2/h7-9,12-16H,10-11,17-18H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.038 g/mol  logS: -6.95743  SlogP: 7.36855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177355  Sterimol/B1: 3.07909  Sterimol/B2: 4.55599  Sterimol/B3: 5.80076
  Sterimol/B4: 9.83246  Sterimol/L: 17.4266 
 
 Surface and Volume Properties
  Accessible surface: 760.606  Positive charged surface: 517.79  Negative charged surface: 242.815  Volume: 465.375
  Hydrophobic surface: 745.307  Hydrophilic surface: 15.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02968500
PUBCHEM-ZINC02965230