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PUBCHEM-ZINC05850039

 MMsINC code: MMs03416224
Type: Neutral
Formula: C18H20Cl2N3O+
SMILES:   Clc1cc(Cl)cc(CNc2[n+](c3c([nH]2)cccc3)CCCC)c1O
InChI:   InChI=1/C18H19Cl2N3O/c1-2-3-8-23-16-7-5-4-6-15(16)22-18(23)21-11-12-9-13(19)10-14(20)17(12)24/h4-7,9-10H,2-3,8,11H2,1H3,(H2,21,22,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.284 g/mol  logS: -5.99113  SlogP: 5.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101743  Sterimol/B1: 2.481  Sterimol/B2: 3.55495  Sterimol/B3: 5.20602
  Sterimol/B4: 10.0061  Sterimol/L: 15.7686 
 
 Surface and Volume Properties
  Accessible surface: 621.814  Positive charged surface: 344.2  Negative charged surface: 277.615  Volume: 334.125
  Hydrophobic surface: 509.484  Hydrophilic surface: 112.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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: no related molecules available.