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IBS-ZINC04777180

 MMsINC code: MMs01892754
Type: Neutral
Formula: C21H17Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1Nc1nc2CC(CC(=O)c2cn1)c1ccc(OC)cc1
InChI:   InChI=1/C21H17Cl2N3O2/c1-28-15-5-2-12(3-6-15)13-8-19-16(20(27)9-13)11-24-21(26-19)25-18-7-4-14(22)10-17(18)23/h2-7,10-11,13H,8-9H2,1H3,(H,24,25,26)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.292 g/mol  logS: -6.25631  SlogP: 5.44827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454061  Sterimol/B1: 2.13151  Sterimol/B2: 4.04246  Sterimol/B3: 5.32638
  Sterimol/B4: 6.53068  Sterimol/L: 21.6513 
 
 Surface and Volume Properties
  Accessible surface: 660.117  Positive charged surface: 363.095  Negative charged surface: 297.022  Volume: 363
  Hydrophobic surface: 571.042  Hydrophilic surface: 89.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.