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NCID-ZINC01727748

 MMsINC code: MMs02351266
Type: Neutral
Formula: C21H21Cl3N4O
SMILES:   Clc1cc(\N=C\c2cc(OC)c(N(CCCl)CCCl)cc2)c(-n2ccnc2)cc1
InChI:   InChI=1/C21H21Cl3N4O/c1-29-21-12-16(2-4-20(21)27(9-6-22)10-7-23)14-26-18-13-17(24)3-5-19(18)28-11-8-25-15-28/h2-5,8,11-15H,6-7,9-10H2,1H3/b26-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.785 g/mol  logS: -5.87435  SlogP: 5.5689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117264  Sterimol/B1: 2.22447  Sterimol/B2: 3.62884  Sterimol/B3: 7.79715
  Sterimol/B4: 8.58801  Sterimol/L: 16.2689 
 
 Surface and Volume Properties
  Accessible surface: 724.814  Positive charged surface: 395.535  Negative charged surface: 329.279  Volume: 406.25
  Hydrophobic surface: 523.958  Hydrophilic surface: 200.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.