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ANALYTICONDISCOVERY-ZINC05414002

 MMsINC code: MMs00036876
Type: Neutral
Formula: C22H34N2O3
SMILES:   OCC(NC(=O)CC1CCN(CC1CC)C(=O)c1ccccc1)CC(C)C
InChI:   InChI=1/C22H34N2O3/c1-4-17-14-24(22(27)18-8-6-5-7-9-18)11-10-19(17)13-21(26)23-20(15-25)12-16(2)3/h5-9,16-17,19-20,25H,4,10-15H2,1-3H3,(H,23,26)/t17-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.525 g/mol  logS: -4.18209  SlogP: 3.0882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863826  Sterimol/B1: 2.34792  Sterimol/B2: 2.97641  Sterimol/B3: 5.28018
  Sterimol/B4: 8.90719  Sterimol/L: 17.8991 
 
 Surface and Volume Properties
  Accessible surface: 680.926  Positive charged surface: 481.567  Negative charged surface: 199.359  Volume: 389.5
  Hydrophobic surface: 521.895  Hydrophilic surface: 159.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.