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COMGENEX-ZINC06695876

 MMsINC code: MMs01187588
Type: Neutral
Formula: C20H21Cl2N4+
SMILES:   Clc1ccccc1-c1nc(NCC[NH+]2CCCC2)c2c(n1)cc(Cl)cc2
InChI:   InChI=1/C20H20Cl2N4/c21-14-7-8-16-18(13-14)24-20(15-5-1-2-6-17(15)22)25-19(16)23-9-12-26-10-3-4-11-26/h1-2,5-8,13H,3-4,9-12H2,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.322 g/mol  logS: -6.82226  SlogP: 3.6942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442979  Sterimol/B1: 2.18568  Sterimol/B2: 3.08042  Sterimol/B3: 5.03421
  Sterimol/B4: 11.2373  Sterimol/L: 16.1348 
 
 Surface and Volume Properties
  Accessible surface: 659.316  Positive charged surface: 382.969  Negative charged surface: 266.489  Volume: 362
  Hydrophobic surface: 594.865  Hydrophilic surface: 64.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01187589
COMGENEX-ZINC06695876