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CHEMBRIDGE-ZINC05010317

 MMsINC code: MMs00826075
Type: Neutral
Formula: C25H26ClNO2
SMILES:   Clc1cc(ccc1)C1N(CCc2c1cc(OC)c(OC)c2)Cc1cc(ccc1)C
InChI:   InChI=1/C25H26ClNO2/c1-17-6-4-7-18(12-17)16-27-11-10-19-14-23(28-2)24(29-3)15-22(19)25(27)20-8-5-9-21(26)13-20/h4-9,12-15,25H,10-11,16H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.941 g/mol  logS: -6.28497  SlogP: 6.17519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109089  Sterimol/B1: 2.82295  Sterimol/B2: 4.39361  Sterimol/B3: 6.02943
  Sterimol/B4: 8.73053  Sterimol/L: 16.2342 
 
 Surface and Volume Properties
  Accessible surface: 670.797  Positive charged surface: 438.75  Negative charged surface: 232.047  Volume: 403.25
  Hydrophobic surface: 648.235  Hydrophilic surface: 22.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00826076
CHEMBRIDGE-ZINC05010317