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ASINEX-ZINC02150206

 MMsINC code: MMs00264295
Type: Neutral
Formula: C16H19Cl2N3O2
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCCCN(C)C
InChI:   InChI=1/C16H19Cl2N3O2/c1-10-13(16(22)19-8-5-9-21(2)3)15(20-23-10)14-11(17)6-4-7-12(14)18/h4,6-7H,5,8-9H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.253 g/mol  logS: -4.45417  SlogP: 3.63832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106547  Sterimol/B1: 2.19604  Sterimol/B2: 4.49741  Sterimol/B3: 4.9207
  Sterimol/B4: 10.3215  Sterimol/L: 14.6055 
 
 Surface and Volume Properties
  Accessible surface: 603.673  Positive charged surface: 362.283  Negative charged surface: 241.391  Volume: 321.75
  Hydrophobic surface: 556.729  Hydrophilic surface: 46.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00264296
ASINEX-ZINC02150206