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CHEMBLOCK-ZINC04559298

 MMsINC code: MMs00557109
Type: Neutral
Formula: C23H28Cl2N2+2
SMILES:   Clc1ccc(cc1)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)C1C1CCC=CC1
InChI:   InChI=1/C23H26Cl2N2/c24-21-10-6-18(7-11-21)16-26-14-15-27(17-19-8-12-22(25)13-9-19)23(26)20-4-2-1-3-5-20/h1-2,6-13,20,23H,3-5,14-17H2/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.397 g/mol  logS: -5.38154  SlogP: 3.6922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964424  Sterimol/B1: 2.8415  Sterimol/B2: 3.18595  Sterimol/B3: 4.56946
  Sterimol/B4: 10.1339  Sterimol/L: 18.4749 
 
 Surface and Volume Properties
  Accessible surface: 675.3  Positive charged surface: 374.949  Negative charged surface: 300.351  Volume: 404.125
  Hydrophobic surface: 616.546  Hydrophilic surface: 58.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00557110
CHEMBLOCK-ZINC04559298