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CHEMBLOCK-ZINC00716642

 MMsINC code: MMs00507859
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(N1CCCCCC1)c1cnn(c1NC(=O)c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C24H26N4O2/c1-18-11-13-19(14-12-18)23(29)26-22-21(24(30)27-15-7-2-3-8-16-27)17-25-28(22)20-9-5-4-6-10-20/h4-6,9-14,17H,2-3,7-8,15-16H2,1H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.29002  SlogP: 4.44922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966582  Sterimol/B1: 2.38315  Sterimol/B2: 4.00653  Sterimol/B3: 4.09236
  Sterimol/B4: 11.1766  Sterimol/L: 15.0782 
 
 Surface and Volume Properties
  Accessible surface: 666.657  Positive charged surface: 429.414  Negative charged surface: 237.243  Volume: 396.5
  Hydrophobic surface: 611.884  Hydrophilic surface: 54.773
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.