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PUBCHEM-ZINC03689366

 MMsINC code: MMs03043043
Type: Ionized
Formula: C26H37N2O2+
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cccc2CCCC)c1CCCC[NH3+]
InChI:   InChI=1/C26H36N2O2/c1-4-7-11-19-12-10-14-22-21(13-8-9-17-27)26(28-25(19)22)20-15-16-23(29-5-2)24(18-20)30-6-3/h10,12,14-16,18,28H,4-9,11,13,17,27H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.594 g/mol  logS: -6.63681  SlogP: 5.53944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187297  Sterimol/B1: 3.5469  Sterimol/B2: 3.59935  Sterimol/B3: 5.91481
  Sterimol/B4: 10.1127  Sterimol/L: 16.6775 
 
 Surface and Volume Properties
  Accessible surface: 810.376  Positive charged surface: 632.573  Negative charged surface: 173.892  Volume: 445.25
  Hydrophobic surface: 644.618  Hydrophilic surface: 165.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03043042
PUBCHEM-ZINC03689366