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NCID-ZINC04683386

 MMsINC code: MMs02392998
Type: Neutral
Formula: C21H24Cl3N3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCN(CCCl)CCCl)c2cc1
InChI:   InChI=1/C21H24Cl3N3O/c1-28-16-4-6-19-18(14-16)21(17-5-3-15(24)13-20(17)26-19)25-9-2-10-27(11-7-22)12-8-23/h3-6,13-14H,2,7-12H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.802 g/mol  logS: -6.03145  SlogP: 5.6316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0631864  Sterimol/B1: 2.50714  Sterimol/B2: 4.1573  Sterimol/B3: 4.48795
  Sterimol/B4: 13.2294  Sterimol/L: 16.3343 
 
 Surface and Volume Properties
  Accessible surface: 723.564  Positive charged surface: 391.372  Negative charged surface: 323.109  Volume: 402.5
  Hydrophobic surface: 524.67  Hydrophilic surface: 198.894
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02392999
NCID-ZINC04683386