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ENAMINE-ZINC05030958

 MMsINC code: MMs01577534
Type: Neutral
Formula: C18H20Cl2N3+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(\N=C\c2ccc(Cl)cc2)CC1
InChI:   InChI=1/C18H19Cl2N3/c19-17-5-1-15(2-6-17)13-21-23-11-9-22(10-12-23)14-16-3-7-18(20)8-4-16/h1-8,13H,9-12,14H2/p+1/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.285 g/mol  logS: -4.51745  SlogP: 2.9944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602284  Sterimol/B1: 2.48196  Sterimol/B2: 4.26222  Sterimol/B3: 4.37473
  Sterimol/B4: 4.99958  Sterimol/L: 20.6289 
 
 Surface and Volume Properties
  Accessible surface: 630.009  Positive charged surface: 359.342  Negative charged surface: 270.667  Volume: 333.5
  Hydrophobic surface: 597.416  Hydrophilic surface: 32.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01577535
ENAMINE-ZINC05030958