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PUBCHEM-ZINC06092363

 MMsINC code: MMs03538469
Type: Neutral
Formula: C22H28Cl2N2
SMILES:   Clc1cc(ccc1)CNCC1CCC(CC1)CNCc1cc(Cl)ccc1
InChI:   InChI=1/C22H28Cl2N2/c23-21-5-1-3-19(11-21)15-25-13-17-7-9-18(10-8-17)14-26-16-20-4-2-6-22(24)12-20/h1-6,11-12,17-18,25-26H,7-10,13-16H2/t17-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.386 g/mol  logS: -5.23738  SlogP: 6.212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488991  Sterimol/B1: 2.35145  Sterimol/B2: 4.86929  Sterimol/B3: 4.95914
  Sterimol/B4: 6.91726  Sterimol/L: 18.7785 
 
 Surface and Volume Properties
  Accessible surface: 721.283  Positive charged surface: 424.484  Negative charged surface: 296.799  Volume: 388.375
  Hydrophobic surface: 690.015  Hydrophilic surface: 31.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03538470
PUBCHEM-ZINC06092363