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PUBCHEM-ZINC03730079

 MMsINC code: MMs03060554
Type: Neutral
Formula: C25H27ClN2O2
SMILES:   Clc1cc(C(N2CCNCC2)c2ccccc2OCc2ccccc2)c(OC)cc1
InChI:   InChI=1/C25H27ClN2O2/c1-29-23-12-11-20(26)17-22(23)25(28-15-13-27-14-16-28)21-9-5-6-10-24(21)30-18-19-7-3-2-4-8-19/h2-12,17,25,27H,13-16,18H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.956 g/mol  logS: -5.54296  SlogP: 5.2841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.420459  Sterimol/B1: 4.96148  Sterimol/B2: 5.25297  Sterimol/B3: 5.36341
  Sterimol/B4: 6.33037  Sterimol/L: 14.8761 
 
 Surface and Volume Properties
  Accessible surface: 635.532  Positive charged surface: 432.644  Negative charged surface: 202.888  Volume: 414.375
  Hydrophobic surface: 597.923  Hydrophilic surface: 37.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03060555
PUBCHEM-ZINC03730079