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NCID-ZINC01608383

 MMsINC code: MMs02259857
Type: Neutral
Formula: C22H28N2O2
SMILES:   O=C(C(N)CCCCCCC(N)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H28N2O2/c23-19(21(25)17-11-5-3-6-12-17)15-9-1-2-10-16-20(24)22(26)18-13-7-4-8-14-18/h3-8,11-14,19-20H,1-2,9-10,15-16,23-24H2/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -5.00928  SlogP: 3.7474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424693  Sterimol/B1: 2.4538  Sterimol/B2: 3.12266  Sterimol/B3: 4.74276
  Sterimol/B4: 7.30735  Sterimol/L: 20.4628 
 
 Surface and Volume Properties
  Accessible surface: 682.043  Positive charged surface: 426.038  Negative charged surface: 256.005  Volume: 368.25
  Hydrophobic surface: 517.8  Hydrophilic surface: 164.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02259858
NCID-ZINC01608383