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PUBCHEM-ZINC00746858

 MMsINC code: MMs02736752
Type: Neutral
Formula: C26H28N4O3
SMILES:   O(Cc1ccccc1)CC(=O)Nc1cc(C(=O)NCc2cccnc2)c(N2CCCC2)cc1
InChI:   InChI=1/C26H28N4O3/c31-25(19-33-18-20-7-2-1-3-8-20)29-22-10-11-24(30-13-4-5-14-30)23(15-22)26(32)28-17-21-9-6-12-27-16-21/h1-3,6-12,15-16H,4-5,13-14,17-19H2,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.535 g/mol  logS: -4.63319  SlogP: 4.2999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06386  Sterimol/B1: 3.03238  Sterimol/B2: 5.05596  Sterimol/B3: 5.10507
  Sterimol/B4: 7.64611  Sterimol/L: 19.4827 
 
 Surface and Volume Properties
  Accessible surface: 803.71  Positive charged surface: 566.478  Negative charged surface: 237.232  Volume: 437.75
  Hydrophobic surface: 680.544  Hydrophilic surface: 123.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.