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PUBCHEM-ZINC03687162

 MMsINC code: MMs03041874
Type: Neutral
Formula: C21H25ClN2O
SMILES:   Clc1cc(c2[nH]c(-c3cccc(C)c3OC)c(c2c1)CCCCN)C
InChI:   InChI=1/C21H25ClN2O/c1-13-7-6-9-17(21(13)25-3)20-16(8-4-5-10-23)18-12-15(22)11-14(2)19(18)24-20/h6-7,9,11-12,24H,4-5,8,10,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.897 g/mol  logS: -5.3055  SlogP: 5.39511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19337  Sterimol/B1: 2.2446  Sterimol/B2: 3.93457  Sterimol/B3: 4.67627
  Sterimol/B4: 11.1337  Sterimol/L: 14.0708 
 
 Surface and Volume Properties
  Accessible surface: 634.104  Positive charged surface: 411.767  Negative charged surface: 218.949  Volume: 357
  Hydrophobic surface: 547.589  Hydrophilic surface: 86.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041875
PUBCHEM-ZINC03687162