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CHEMDIV-ZINC02214045

 MMsINC code: MMs00871884
Type: Neutral
Formula: C21H19ClN4O
SMILES:   Clc1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3C)CCC
InChI:   InChI=1/C21H19ClN4O/c1-3-10-26-20-17(12-14-7-4-6-13(2)18(14)23-20)19(25-26)24-21(27)15-8-5-9-16(22)11-15/h4-9,11-12H,3,10H2,1-2H3,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.863 g/mol  logS: -7.0922  SlogP: 5.47502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01701  Sterimol/B1: 2.18034  Sterimol/B2: 2.4548  Sterimol/B3: 3.23815
  Sterimol/B4: 11.3568  Sterimol/L: 17.4638 
 
 Surface and Volume Properties
  Accessible surface: 649.805  Positive charged surface: 356.23  Negative charged surface: 283.208  Volume: 355.625
  Hydrophobic surface: 560.898  Hydrophilic surface: 88.907
 
 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: no related molecules available.