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PUBCHEM-ZINC03687659

 MMsINC code: MMs03042189
Type: Ionized
Formula: C24H27N2O2+
SMILES:   O(C)c1ccc(OC)cc1-c1[nH]c2c(ccc3c2cccc3)c1CCCC[NH3+]
InChI:   InChI=1/C24H26N2O2/c1-27-17-11-13-22(28-2)21(15-17)24-19(9-5-6-14-25)20-12-10-16-7-3-4-8-18(16)23(20)26-24/h3-4,7-8,10-13,15,26H,5-6,9,14,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.492 g/mol  logS: -6.15414  SlogP: 4.56987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206703  Sterimol/B1: 2.50336  Sterimol/B2: 2.54776  Sterimol/B3: 8.53677
  Sterimol/B4: 10.2731  Sterimol/L: 15.9028 
 
 Surface and Volume Properties
  Accessible surface: 702.78  Positive charged surface: 521.754  Negative charged surface: 164.492  Volume: 393.25
  Hydrophobic surface: 594.808  Hydrophilic surface: 107.972
 
 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:


MMs03042188
PUBCHEM-ZINC03687659