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PUBCHEM-ZINC02789140

 MMsINC code: MMs02926947
Type: Neutral
Formula: C26H32N2O3
SMILES:   O(CC(C)C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCOC(C)C
InChI:   InChI=1/C26H32N2O3/c1-18(2)17-31-21-10-7-9-20(15-21)25-16-23(22-11-5-6-12-24(22)28-25)26(29)27-13-8-14-30-19(3)4/h5-7,9-12,15-16,18-19H,8,13-14,17H2,1-4H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -6.29469  SlogP: 5.4815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159204  Sterimol/B1: 2.30067  Sterimol/B2: 4.37511  Sterimol/B3: 4.68978
  Sterimol/B4: 9.59755  Sterimol/L: 22.5955 
 
 Surface and Volume Properties
  Accessible surface: 793.926  Positive charged surface: 528.493  Negative charged surface: 254.91  Volume: 435.125
  Hydrophobic surface: 652.349  Hydrophilic surface: 141.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.