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ENAMINE-ZINC07191893

 MMsINC code: MMs01724370
Type: Neutral
Formula: C17H27N2O3+
SMILES:   O(C(=O)c1c(C)c([nH]c1C)C(=O)C([NH+]1CCC(CC1)C)C)C
InChI:   InChI=1/C17H26N2O3/c1-10-6-8-19(9-7-10)13(4)16(20)15-11(2)14(12(3)18-15)17(21)22-5/h10,13,18H,6-9H2,1-5H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.414 g/mol  logS: -2.6116  SlogP: 1.30414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753877  Sterimol/B1: 2.65549  Sterimol/B2: 2.91208  Sterimol/B3: 4.86783
  Sterimol/B4: 6.64026  Sterimol/L: 17.4566 
 
 Surface and Volume Properties
  Accessible surface: 585.879  Positive charged surface: 444.183  Negative charged surface: 141.696  Volume: 318.5
  Hydrophobic surface: 470.181  Hydrophilic surface: 115.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01724371
ENAMINE-ZINC07191893