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IFLAB-ZINC04139952

 MMsINC code: MMs02022219
Type: Neutral
Formula: C22H23ClN2O
SMILES:   Clc1ccc(cc1)C(N1CCC(CC1)C)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C22H23ClN2O/c1-15-10-13-25(14-11-15)21(17-4-7-18(23)8-5-17)19-9-6-16-3-2-12-24-20(16)22(19)26/h2-9,12,15,21,26H,10-11,13-14H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.892 g/mol  logS: -5.25448  SlogP: 5.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149944  Sterimol/B1: 2.52855  Sterimol/B2: 4.02273  Sterimol/B3: 4.33849
  Sterimol/B4: 10.5918  Sterimol/L: 15.4525 
 
 Surface and Volume Properties
  Accessible surface: 610.706  Positive charged surface: 384.069  Negative charged surface: 221.067  Volume: 354.875
  Hydrophobic surface: 538.144  Hydrophilic surface: 72.562
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02022220
IFLAB-ZINC04139952