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ENAMINE-ZINC03265885

 MMsINC code: MMs01339615
Type: Neutral
Formula: C22H30N2O3
SMILES:   Oc1cc(ccc1)C=C(C(=O)NC1CCCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H30N2O3/c25-19-13-7-8-16(14-19)15-20(21(26)23-17-9-3-1-4-10-17)22(27)24-18-11-5-2-6-12-18/h7-8,13-15,17-18,25H,1-6,9-12H2,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -4.79932  SlogP: 3.6734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073701  Sterimol/B1: 2.097  Sterimol/B2: 2.74841  Sterimol/B3: 5.0201
  Sterimol/B4: 10.197  Sterimol/L: 16.1266 
 
 Surface and Volume Properties
  Accessible surface: 653.807  Positive charged surface: 454.618  Negative charged surface: 199.189  Volume: 378.375
  Hydrophobic surface: 553.83  Hydrophilic surface: 99.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.