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PUBCHEM-ZINC04676445

 MMsINC code: MMs03152971
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1CCCC1CNC(=O)Cc1c2cc(OCc3ccccc3)ccc2[nH]c1C
InChI:   InChI=1/C23H26N2O3/c1-16-20(13-23(26)24-14-19-8-5-11-27-19)21-12-18(9-10-22(21)25-16)28-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,19,25H,5,8,11,13-15H2,1H3,(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.70907  SlogP: 4.15939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527749  Sterimol/B1: 2.21673  Sterimol/B2: 3.40738  Sterimol/B3: 3.80556
  Sterimol/B4: 10.9583  Sterimol/L: 17.4737 
 
 Surface and Volume Properties
  Accessible surface: 710.864  Positive charged surface: 475.419  Negative charged surface: 231.584  Volume: 376.5
  Hydrophobic surface: 628.872  Hydrophilic surface: 81.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.