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PUBCHEM-ZINC03687161

 MMsINC code: MMs03041872
Type: Neutral
Formula: C25H25ClN2O
SMILES:   Clc1cc(c2[nH]c(-c3ccccc3Oc3ccccc3)c(c2c1)CCCCN)C
InChI:   InChI=1/C25H25ClN2O/c1-17-15-18(26)16-22-20(11-7-8-14-27)25(28-24(17)22)21-12-5-6-13-23(21)29-19-9-3-2-4-10-19/h2-6,9-10,12-13,15-16,28H,7-8,11,14,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.941 g/mol  logS: -6.87736  SlogP: 6.87039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300872  Sterimol/B1: 2.3712  Sterimol/B2: 5.60307  Sterimol/B3: 5.81834
  Sterimol/B4: 11.7312  Sterimol/L: 15.5804 
 
 Surface and Volume Properties
  Accessible surface: 698.886  Positive charged surface: 412.521  Negative charged surface: 281.952  Volume: 404.5
  Hydrophobic surface: 617.801  Hydrophilic surface: 81.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03041873
PUBCHEM-ZINC03687161