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CHEMDIV-ZINC03650102

 MMsINC code: MMs00913928
Type: Neutral
Formula: C26H24N6O3
SMILES:   O1c2cc(ccc2OC1)C(=O)Nc1cc2c(nc(N3CCN(CC3)c3ncccn3)cc2C)cc1
InChI:   InChI=1/C26H24N6O3/c1-17-13-24(31-9-11-32(12-10-31)26-27-7-2-8-28-26)30-21-5-4-19(15-20(17)21)29-25(33)18-3-6-22-23(14-18)35-16-34-22/h2-8,13-15H,9-12,16H2,1H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.517 g/mol  logS: -5.98629  SlogP: 3.64082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01531  Sterimol/B1: 2.26519  Sterimol/B2: 3.06797  Sterimol/B3: 3.42573
  Sterimol/B4: 7.47783  Sterimol/L: 25.7512 
 
 Surface and Volume Properties
  Accessible surface: 759.75  Positive charged surface: 544.911  Negative charged surface: 210.168  Volume: 432.125
  Hydrophobic surface: 610.769  Hydrophilic surface: 148.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.