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KEYORGANICS-ZINC03128661

 MMsINC code: MMs02113165
Type: Neutral
Formula: C25H27ClN2O
SMILES:   Clc1ccc(cc1)C(O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27ClN2O/c26-23-13-11-20(12-14-23)24(29)19-27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.957 g/mol  logS: -5.37061  SlogP: 4.9716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823379  Sterimol/B1: 2.25868  Sterimol/B2: 3.32424  Sterimol/B3: 5.04906
  Sterimol/B4: 9.33891  Sterimol/L: 18.7481 
 
 Surface and Volume Properties
  Accessible surface: 694.048  Positive charged surface: 404.143  Negative charged surface: 289.905  Volume: 406.875
  Hydrophobic surface: 654.199  Hydrophilic surface: 39.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02113166
KEYORGANICS-ZINC03128661