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NCID-ZINC01729649

 MMsINC code: MMs02352788
Type: Neutral
Formula: C22H30Cl2N3+
SMILES:   Clc1cc(Cl)ccc1\N=C(/NC(CCC[NH+](CC)CC)C)\c1ccccc1
InChI:   InChI=1/C22H29Cl2N3/c1-4-27(5-2)15-9-10-17(3)25-22(18-11-7-6-8-12-18)26-21-14-13-19(23)16-20(21)24/h6-8,11-14,16-17H,4-5,9-10,15H2,1-3H3,(H,25,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.409 g/mol  logS: -6.17689  SlogP: 4.7547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192828  Sterimol/B1: 2.56171  Sterimol/B2: 6.6376  Sterimol/B3: 6.73536
  Sterimol/B4: 6.93607  Sterimol/L: 15.0768 
 
 Surface and Volume Properties
  Accessible surface: 686.748  Positive charged surface: 425.795  Negative charged surface: 260.953  Volume: 416.625
  Hydrophobic surface: 599.854  Hydrophilic surface: 86.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs02352789
NCID-ZINC01729649