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ASINEX-ZINC04848533

 MMsINC code: MMs00378913
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(N(C(C(=O)NC1CCCCC1)c1ccccc1)c1ccccc1)c1ncccc1
InChI:   InChI=1/C26H27N3O2/c30-25(28-21-14-6-2-7-15-21)24(20-12-4-1-5-13-20)29(22-16-8-3-9-17-22)26(31)23-18-10-11-19-27-23/h1,3-5,8-13,16-19,21,24H,2,6-7,14-15H2,(H,28,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.55527  SlogP: 5.0141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111404  Sterimol/B1: 2.53782  Sterimol/B2: 4.07128  Sterimol/B3: 4.748
  Sterimol/B4: 11.3324  Sterimol/L: 15.916 
 
 Surface and Volume Properties
  Accessible surface: 666.475  Positive charged surface: 463.989  Negative charged surface: 202.486  Volume: 409.875
  Hydrophobic surface: 620.825  Hydrophilic surface: 45.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.