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ENAMINE-ZINC03241806

 MMsINC code: MMs01325216
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.915 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: 0.142599  Sterimol/B1: 3.61642  Sterimol/B2: 5.16714  Sterimol/B3: 5.32902
  Sterimol/B4: 9.71586  Sterimol/L: 16.3273 
 
 Surface and Volume Properties
  Accessible surface: 692.365  Positive charged surface: 450.173  Negative charged surface: 242.192  Volume: 414.875
  Hydrophobic surface: 594.426  Hydrophilic surface: 97.939
 
 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.