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PUBCHEM-ZINC04676443

 MMsINC code: MMs03152970
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5335 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: 0.0458587  Sterimol/B1: 2.2062  Sterimol/B2: 3.53619  Sterimol/B3: 3.6992
  Sterimol/B4: 10.5435  Sterimol/L: 18.7648 
 
 Surface and Volume Properties
  Accessible surface: 714.778  Positive charged surface: 477.457  Negative charged surface: 233.461  Volume: 380.375
  Hydrophobic surface: 631.331  Hydrophilic surface: 83.447
 
 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.