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IFLAB-ZINC05152990

 MMsINC code: MMs02074412
Type: Neutral
Formula: C22H20Cl2N2O2
SMILES:   Clc1ccc(Cl)cc1C(=O)NCC(N1CCc2c(C1)cccc2)c1occc1
InChI:   InChI=1/C22H20Cl2N2O2/c23-17-7-8-19(24)18(12-17)22(27)25-13-20(21-6-3-11-28-21)26-10-9-15-4-1-2-5-16(15)14-26/h1-8,11-12,20H,9-10,13-14H2,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.32 g/mol  logS: -6.36872  SlogP: 5.47767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120445  Sterimol/B1: 2.46484  Sterimol/B2: 3.75478  Sterimol/B3: 4.2358
  Sterimol/B4: 10.6054  Sterimol/L: 14.6703 
 
 Surface and Volume Properties
  Accessible surface: 658.101  Positive charged surface: 321.893  Negative charged surface: 336.208  Volume: 376.25
  Hydrophobic surface: 628.395  Hydrophilic surface: 29.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02074413
IFLAB-ZINC05152990