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CHEMBRIDGE-ZINC02489844

 MMsINC code: MMs00710710
Type: Tautomer
Formula: C15H26Cl2N2+2
SMILES:   Clc1cc(Cl)ccc1C[NH+](CC[NH+](CC)CC)CC
InChI:   InChI=1/C15H24Cl2N2/c1-4-18(5-2)9-10-19(6-3)12-13-7-8-14(16)11-15(13)17/h7-8,11H,4-6,9-10,12H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.293 g/mol  logS: -3.55565  SlogP: 1.5893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756582  Sterimol/B1: 2.31858  Sterimol/B2: 3.07837  Sterimol/B3: 3.47371
  Sterimol/B4: 7.45702  Sterimol/L: 17.0858 
 
 Surface and Volume Properties
  Accessible surface: 559.506  Positive charged surface: 341.773  Negative charged surface: 217.732  Volume: 316.125
  Hydrophobic surface: 464.019  Hydrophilic surface: 95.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00710709
CHEMBRIDGE-ZINC02489844