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PUBCHEM-ZINC01734909

 MMsINC code: MMs02819558
Type: Neutral
Formula: C21H21Cl3N4
SMILES:   Clc1cc(\N=C\c2ccc(N(CCCl)CCCl)cc2)c(-n2ccnc2C)cc1
InChI:   InChI=1/C21H21Cl3N4/c1-16-25-10-13-28(16)21-7-4-18(24)14-20(21)26-15-17-2-5-19(6-3-17)27(11-8-22)12-9-23/h2-7,10,13-15H,8-9,11-12H2,1H3/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.786 g/mol  logS: -5.81626  SlogP: 5.86872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0673344  Sterimol/B1: 2.00627  Sterimol/B2: 3.96441  Sterimol/B3: 5.8422
  Sterimol/B4: 8.33762  Sterimol/L: 17.6162 
 
 Surface and Volume Properties
  Accessible surface: 701.352  Positive charged surface: 342.878  Negative charged surface: 358.474  Volume: 399.5
  Hydrophobic surface: 506.786  Hydrophilic surface: 194.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02819559
PUBCHEM-ZINC01734909