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PUBCHEM-ZINC02768572

 MMsINC code: MMs02920855
Type: Neutral
Formula: C21H27N3O4
SMILES:   O(CC)c1cc(ccc1OCC(=O)N)\C=C(/C(=O)NC1CCCCCC1)\C#N
InChI:   InChI=1/C21H27N3O4/c1-2-27-19-12-15(9-10-18(19)28-14-20(23)25)11-16(13-22)21(26)24-17-7-5-3-4-6-8-17/h9-12,17H,2-8,14H2,1H3,(H2,23,25)(H,24,26)/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -5.11668  SlogP: 2.69538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125841  Sterimol/B1: 2.71058  Sterimol/B2: 4.81271  Sterimol/B3: 6.08784
  Sterimol/B4: 9.2958  Sterimol/L: 16.1179 
 
 Surface and Volume Properties
  Accessible surface: 703.203  Positive charged surface: 488.872  Negative charged surface: 214.331  Volume: 376.25
  Hydrophobic surface: 466.051  Hydrophilic surface: 237.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.