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IBS-ZINC04728604

 MMsINC code: MMs01889509
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C)c1cc(CCCCCC)c(-c2n[nH]cc2-c2ccccc2)c(O)c1
InChI:   InChI=1/C22H26N2O2/c1-3-4-5-7-12-17-13-18(26-2)14-20(25)21(17)22-19(15-23-24-22)16-10-8-6-9-11-16/h6,8-11,13-15,25H,3-5,7,12H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=91.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -7.38093  SlogP: 5.58067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820005  Sterimol/B1: 3.44049  Sterimol/B2: 4.65778  Sterimol/B3: 5.38401
  Sterimol/B4: 7.77948  Sterimol/L: 17.4889 
 
 Surface and Volume Properties
  Accessible surface: 642.55  Positive charged surface: 466.906  Negative charged surface: 175.644  Volume: 362.875
  Hydrophobic surface: 517.098  Hydrophilic surface: 125.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.