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IBS-ZINC05324456

 MMsINC code: MMs01939423
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(CCCn1c2c(cc(cc2C)C)c2nc3c(nc12)cccc3)c1ccccc1OC
InChI:   InChI=1/C26H25N3O2/c1-17-15-18(2)25-19(16-17)24-26(28-21-10-5-4-9-20(21)27-24)29(25)13-8-14-31-23-12-7-6-11-22(23)30-3/h4-7,9-12,15-16H,8,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -7.12435  SlogP: 6.09864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994872  Sterimol/B1: 2.3911  Sterimol/B2: 4.58146  Sterimol/B3: 5.38998
  Sterimol/B4: 12.3135  Sterimol/L: 17.4251 
 
 Surface and Volume Properties
  Accessible surface: 725.377  Positive charged surface: 470.266  Negative charged surface: 249.715  Volume: 410.25
  Hydrophobic surface: 672.844  Hydrophilic surface: 52.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.