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AURORAFEINCHEMIE-ZINC05981399

 MMsINC code: MMs00476669
Type: Neutral
Formula: C18H28N2O3
SMILES:   O=C1N(C(C(=O)NC2CCC(CC2)C)C)C(=O)C2C1CCCC2
InChI:   InChI=1/C18H28N2O3/c1-11-7-9-13(10-8-11)19-16(21)12(2)20-17(22)14-5-3-4-6-15(14)18(20)23/h11-15H,3-10H2,1-2H3,(H,19,21)/t11-,12-,13+,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -3.77519  SlogP: 2.245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848622  Sterimol/B1: 2.9753  Sterimol/B2: 3.5969  Sterimol/B3: 4.98475
  Sterimol/B4: 5.25062  Sterimol/L: 16.9746 
 
 Surface and Volume Properties
  Accessible surface: 566.116  Positive charged surface: 406.184  Negative charged surface: 159.932  Volume: 323
  Hydrophobic surface: 444.991  Hydrophilic surface: 121.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.