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PUBCHEM-ZINC05820619

 MMsINC code: MMs03399589
Type: Ionized
Formula: C26H41N2O2+
SMILES:   Oc1ccc(cc1)C(NCCCCCC)C([NH2+]CCCCCC)c1ccc(O)cc1
InChI:   InChI=1/C26H40N2O2/c1-3-5-7-9-19-27-25(21-11-15-23(29)16-12-21)26(28-20-10-8-6-4-2)22-13-17-24(30)18-14-22/h11-18,25-30H,3-10,19-20H2,1-2H3/p+1/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.626 g/mol  logS: -6.06121  SlogP: 5.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14428  Sterimol/B1: 2.46661  Sterimol/B2: 5.05811  Sterimol/B3: 7.92209
  Sterimol/B4: 8.93895  Sterimol/L: 23.2238 
 
 Surface and Volume Properties
  Accessible surface: 818.047  Positive charged surface: 614.71  Negative charged surface: 203.338  Volume: 461.25
  Hydrophobic surface: 664.434  Hydrophilic surface: 153.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03399588
PUBCHEM-ZINC05820619