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AURORAFEINCHEMIE-ZINC05981400

 MMsINC code: MMs00476670
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)=37.0284 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: 0.0834657  Sterimol/B1: 2.39184  Sterimol/B2: 3.93957  Sterimol/B3: 4.47015
  Sterimol/B4: 5.3971  Sterimol/L: 17.0564 
 
 Surface and Volume Properties
  Accessible surface: 564.365  Positive charged surface: 407.757  Negative charged surface: 156.608  Volume: 322
  Hydrophobic surface: 446.336  Hydrophilic surface: 118.029
 
 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.