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CHEMDIV-ZINC07003445

 MMsINC code: MMs01070115
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1cccc(-n2nc(c3c2nc(cc3C(=O)Nc2ccc(OC)cc2)C)C)c1C
InChI:   InChI=1/C23H21ClN4O2/c1-13-12-18(23(29)26-16-8-10-17(30-4)11-9-16)21-15(3)27-28(22(21)25-13)20-7-5-6-19(24)14(20)2/h5-12H,1-4H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -6.9063  SlogP: 5.26006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517068  Sterimol/B1: 2.1045  Sterimol/B2: 3.42449  Sterimol/B3: 3.88803
  Sterimol/B4: 8.98977  Sterimol/L: 20.4806 
 
 Surface and Volume Properties
  Accessible surface: 693.984  Positive charged surface: 410.183  Negative charged surface: 278.406  Volume: 393
  Hydrophobic surface: 650.843  Hydrophilic surface: 43.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.