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PUBCHEM-ZINC06158505

 MMsINC code: MMs03569583
Type: Neutral
Formula: C23H31N3O4
SMILES:   OCC1N(CCC1)C(=O)CC(CC=C)C(=O)NC(Cc1c2c([nH]c1)cccc2)CO
InChI:   InChI=1/C23H31N3O4/c1-2-6-16(12-22(29)26-10-5-7-19(26)15-28)23(30)25-18(14-27)11-17-13-24-21-9-4-3-8-20(17)21/h2-4,8-9,13,16,18-19,24,27-28H,1,5-7,10-12,14-15H2,(H,25,30)/t16-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -2.73971  SlogP: 1.75317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129513  Sterimol/B1: 2.36087  Sterimol/B2: 3.63163  Sterimol/B3: 4.85947
  Sterimol/B4: 11.1335  Sterimol/L: 15.5522 
 
 Surface and Volume Properties
  Accessible surface: 695.841  Positive charged surface: 494.934  Negative charged surface: 198.312  Volume: 409.375
  Hydrophobic surface: 501.579  Hydrophilic surface: 194.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.