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ANALYTICONDISCOVERY-ZINC05414209

 MMsINC code: MMs00036916
Type: Neutral
Formula: C19H26N2O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CC1CCN(CC1CC)C(=O)C
InChI:   InChI=1/C19H26N2O4/c1-3-15-11-21(13(2)22)7-6-16(15)9-19(23)20-10-14-4-5-17-18(8-14)25-12-24-17/h4-5,8,15-16H,3,6-7,9-12H2,1-2H3,(H,20,23)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.427 g/mol  logS: -2.78767  SlogP: 2.5826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735824  Sterimol/B1: 2.3407  Sterimol/B2: 3.02004  Sterimol/B3: 5.04561
  Sterimol/B4: 6.92299  Sterimol/L: 18.4286 
 
 Surface and Volume Properties
  Accessible surface: 620.422  Positive charged surface: 441.343  Negative charged surface: 179.078  Volume: 339.375
  Hydrophobic surface: 469.263  Hydrophilic surface: 151.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.