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PUBCHEM-ZINC03741032

 MMsINC code: MMs03066683
Type: Ionized
Formula: C24H33N2O2+
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cccc2CC)c1CCCC[NH3+]
InChI:   InChI=1/C24H32N2O2/c1-4-17-10-9-12-20-19(11-7-8-15-25)24(26-23(17)20)18-13-14-21(27-5-2)22(16-18)28-6-3/h9-10,12-14,16,26H,4-8,11,15,25H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -5.60637  SlogP: 4.75924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208545  Sterimol/B1: 2.57332  Sterimol/B2: 4.63125  Sterimol/B3: 5.3361
  Sterimol/B4: 11.245  Sterimol/L: 16.9621 
 
 Surface and Volume Properties
  Accessible surface: 753.854  Positive charged surface: 576.976  Negative charged surface: 171.976  Volume: 413.625
  Hydrophobic surface: 584.675  Hydrophilic surface: 169.179
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03066682
PUBCHEM-ZINC03741032