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CHEMBRIDGE-ZINC01456064

 MMsINC code: MMs00694159
Type: Neutral
Formula: C23H23ClN2O2
SMILES:   Clc1ccc(OCC(=O)N2CCN(CC2)Cc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C23H23ClN2O2/c24-20-8-10-21(11-9-20)28-17-23(27)26-14-12-25(13-15-26)16-19-6-3-5-18-4-1-2-7-22(18)19/h1-11H,12-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.902 g/mol  logS: -5.92864  SlogP: 4.4828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667161  Sterimol/B1: 2.31031  Sterimol/B2: 4.86054  Sterimol/B3: 5.41417
  Sterimol/B4: 6.22766  Sterimol/L: 19.2606 
 
 Surface and Volume Properties
  Accessible surface: 663.786  Positive charged surface: 387.046  Negative charged surface: 268.781  Volume: 378.875
  Hydrophobic surface: 614.15  Hydrophilic surface: 49.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00694160
CHEMBRIDGE-ZINC01456064