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AURORAFEINCHEMIE-ZINC03326547

 MMsINC code: MMs00455963
Type: Neutral
Formula: C20H30N2O2
SMILES:   O=C(NC(C(C)C)C(=O)NC1CCCCCCC1)c1ccccc1
InChI:   InChI=1/C20H30N2O2/c1-15(2)18(22-19(23)16-11-7-6-8-12-16)20(24)21-17-13-9-4-3-5-10-14-17/h6-8,11-12,15,17-18H,3-5,9-10,13-14H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -4.93591  SlogP: 3.6701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080363  Sterimol/B1: 2.46945  Sterimol/B2: 3.71151  Sterimol/B3: 3.90538
  Sterimol/B4: 7.65414  Sterimol/L: 17.0735 
 
 Surface and Volume Properties
  Accessible surface: 604.805  Positive charged surface: 400.2  Negative charged surface: 204.605  Volume: 346
  Hydrophobic surface: 517.422  Hydrophilic surface: 87.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.