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PUBCHEM-ZINC03651325

 MMsINC code: MMs03034122
Type: Neutral
Formula: C19H27N3O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)N\C(=C/C)\C(=O)NC
InChI:   InChI=1/C19H27N3O4/c1-6-14(16(23)20-5)21-17(24)15(12-13-10-8-7-9-11-13)22-18(25)26-19(2,3)4/h6-11,15H,12H2,1-5H3,(H,20,23)(H,21,24)(H,22,25)/b14-6-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.442 g/mol  logS: -3.5748  SlogP: 1.88837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105622  Sterimol/B1: 2.34611  Sterimol/B2: 4.288  Sterimol/B3: 5.45284
  Sterimol/B4: 8.99031  Sterimol/L: 15.371 
 
 Surface and Volume Properties
  Accessible surface: 647.245  Positive charged surface: 433.022  Negative charged surface: 214.223  Volume: 361.375
  Hydrophobic surface: 481.679  Hydrophilic surface: 165.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.