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ENAMINE-ZINC03241807

 MMsINC code: MMs01325217
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(CCC)c1cc(OCCC)ccc1C1n2c(nc3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C26H27N3O2/c1-3-15-30-18-13-14-20(24(17-18)31-16-4-2)26-27-21-10-6-5-9-19(21)25-28-22-11-7-8-12-23(22)29(25)26/h5-14,17,26-27H,3-4,15-16H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -7.1369  SlogP: 6.3488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158632  Sterimol/B1: 3.66837  Sterimol/B2: 5.34318  Sterimol/B3: 5.44196
  Sterimol/B4: 9.66072  Sterimol/L: 16.2357 
 
 Surface and Volume Properties
  Accessible surface: 698.937  Positive charged surface: 451.025  Negative charged surface: 247.912  Volume: 416.125
  Hydrophobic surface: 599.873  Hydrophilic surface: 99.064
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.