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PUBCHEM-ZINC05822086

 MMsINC code: MMs03401104
Type: Neutral
Formula: C24H50N2O3
SMILES:   O(C(=O)CC(NCCCNCC(CCCC)CC)CC(CCC)(C)C)CC(O)C
InChI:   InChI=1/C24H50N2O3/c1-7-10-12-21(9-3)18-25-14-11-15-26-22(17-24(5,6)13-8-2)16-23(28)29-19-20(4)27/h20-22,25-27H,7-19H2,1-6H3/t20-,21+,22+/m1/s1

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Potential Energy
Epot(MMFF94)=85.8371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.675 g/mol  logS: -5.63766  SlogP: 4.6712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308059  Sterimol/B1: 3.29652  Sterimol/B2: 3.55906  Sterimol/B3: 4.92503
  Sterimol/B4: 11.7494  Sterimol/L: 19.0324 
 
 Surface and Volume Properties
  Accessible surface: 857.316  Positive charged surface: 658.302  Negative charged surface: 199.015  Volume: 472.25
  Hydrophobic surface: 646.266  Hydrophilic surface: 211.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs03401105
PUBCHEM-ZINC05822086