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PUBCHEM-ZINC06036204

 MMsINC code: MMs03505992
Type: Neutral
Formula: C26H46N2O3
SMILES:   OC1C2C3CCC(C(CCC(=O)NCCN)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C
InChI:   InChI=1/C26H46N2O3/c1-16(4-7-23(31)28-13-12-27)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(29)14-17(25)15-22(24)30/h16-22,24,29-30H,4-15,27H2,1-3H3,(H,28,31)/t16-,17+,18-,19+,20+,21+,22-,24+,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.665 g/mol  logS: -6.13194  SlogP: 3.4682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851419  Sterimol/B1: 3.92059  Sterimol/B2: 4.74117  Sterimol/B3: 5.36927
  Sterimol/B4: 5.78065  Sterimol/L: 19.9868 
 
 Surface and Volume Properties
  Accessible surface: 705.417  Positive charged surface: 552.054  Negative charged surface: 153.362  Volume: 447.5
  Hydrophobic surface: 469.463  Hydrophilic surface: 235.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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


MMs03505993
PUBCHEM-ZINC06036204