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PUBCHEM-ZINC04186182

 MMsINC code: MMs03097164
Type: Neutral
Formula: C28H26ClN5O3
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)-c1
cc(C)c(cc1)C
InChI:   InChI=1/C28H26ClN5O3/c1-19-7-8-21(17-20(19)2)25-18-27(33(30-25)26-6-4-3-5-24(26)29)28(35)32-15-13-31(14-16-32)22-9-11-23(12-10-22)34(36)37/h3-12,17-18H,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.001 g/mol  logS: -8.46998  SlogP: 5.68014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637777  Sterimol/B1: 2.44671  Sterimol/B2: 3.8529  Sterimol/B3: 4.57645
  Sterimol/B4: 12.6654  Sterimol/L: 20.2504 
 
 Surface and Volume Properties
  Accessible surface: 792.109  Positive charged surface: 414.579  Negative charged surface: 377.53  Volume: 470.625
  Hydrophobic surface: 663.385  Hydrophilic surface: 128.724
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.