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ASINEX-ZINC04837919

 MMsINC code: MMs00376421
Type: Neutral
Formula: C26H26N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3cc(OCCCC)ccc3)ccc1)cc(cc2)CC
InChI:   InChI=1/C26H26N2O3/c1-3-5-14-30-22-11-7-8-19(17-22)25(29)27-21-10-6-9-20(16-21)26-28-23-15-18(4-2)12-13-24(23)31-26/h6-13,15-17H,3-5,14H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -8.75426  SlogP: 6.48837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145013  Sterimol/B1: 2.30722  Sterimol/B2: 2.57068  Sterimol/B3: 3.74521
  Sterimol/B4: 10.6041  Sterimol/L: 23.4341 
 
 Surface and Volume Properties
  Accessible surface: 771.633  Positive charged surface: 489.556  Negative charged surface: 282.077  Volume: 415.75
  Hydrophobic surface: 643.734  Hydrophilic surface: 127.899
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.