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ENAMINE-ZINC05937395

 MMsINC code: MMs01646393
Type: Ionized
Formula: C18H20Cl2N3+
SMILES:   Clc1cc(Cl)cnc1N1CC[NH+](CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C18H19Cl2N3/c19-16-13-17(20)18(21-14-16)23-11-9-22(10-12-23)8-4-7-15-5-2-1-3-6-15/h1-7,13-14H,8-12H2/p+1/b7-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.285 g/mol  logS: -4.13005  SlogP: 2.8067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505788  Sterimol/B1: 3.19228  Sterimol/B2: 3.24669  Sterimol/B3: 4.83442
  Sterimol/B4: 5.57768  Sterimol/L: 19.9271 
 
 Surface and Volume Properties
  Accessible surface: 613.801  Positive charged surface: 365.414  Negative charged surface: 248.387  Volume: 331.75
  Hydrophobic surface: 559.154  Hydrophilic surface: 54.647
 
 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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Parent related molecule:


MMs01646391
ENAMINE-ZINC05937395