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AURORAFEINCHEMIE-ZINC00541463

MMsINC code: MMs00447516

Type: Neutral
Formula: C19H28N2O3
SMILES:   O(C(=O)C(NC(=O)N1CCC(CC1)Cc1ccccc1)C(C)C)C
InChI:   InChI=1/C19H28N2O3/c1-14(2)17(18(22)24-3)20-19(23)21-11-9-16(10-12-21)13-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3,(H,20,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.3814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -3.40879  SlogP: 2.84827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467751  Sterimol/B1: 2.78906  Sterimol/B2: 3.09592  Sterimol/B3: 4.09479
  Sterimol/B4: 5.79514  Sterimol/L: 19.0468 
 
 Surface and Volume Properties
  Accessible surface: 612.154  Positive charged surface: 445.092  Negative charged surface: 167.061  Volume: 339.375
  Hydrophobic surface: 520.686  Hydrophilic surface: 91.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.