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PUBCHEM-ZINC05866125

 MMsINC code: MMs03423733
Type: Neutral
Formula: C23H31N3O4
SMILES:   O(CC(=O)N(CC)CC)c1ccc(cc1OC)\C=C(/C(=O)NC1CCCCC1)\C#N
InChI:   InChI=1/C23H31N3O4/c1-4-26(5-2)22(27)16-30-20-12-11-17(14-21(20)29-3)13-18(15-24)23(28)25-19-9-7-6-8-10-19/h11-14,19H,4-10,16H2,1-3H3,(H,25,28)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.71669  SlogP: 3.29828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799224  Sterimol/B1: 3.76994  Sterimol/B2: 4.45368  Sterimol/B3: 4.88804
  Sterimol/B4: 8.52523  Sterimol/L: 17.8987 
 
 Surface and Volume Properties
  Accessible surface: 755.539  Positive charged surface: 544.238  Negative charged surface: 211.301  Volume: 414
  Hydrophobic surface: 577.039  Hydrophilic surface: 178.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.