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PUBCHEM-ZINC03686999

 MMsINC code: MMs03041773
Type: Ionized
Formula: C24H27N2O+
SMILES:   O(C)c1cc2c([nH]c(-c3c4c(cccc4)c(cc3)C)c2CCCC[NH3+])cc1
InChI:   InChI=1/C24H26N2O/c1-16-10-12-21(19-8-4-3-7-18(16)19)24-20(9-5-6-14-25)22-15-17(27-2)11-13-23(22)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)=68.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.493 g/mol  logS: -6.57768  SlogP: 4.86969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159864  Sterimol/B1: 3.01274  Sterimol/B2: 3.24917  Sterimol/B3: 6.75814
  Sterimol/B4: 9.26299  Sterimol/L: 16.9001 
 
 Surface and Volume Properties
  Accessible surface: 674.766  Positive charged surface: 486.815  Negative charged surface: 176.966  Volume: 381.125
  Hydrophobic surface: 564.6  Hydrophilic surface: 110.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03041772
PUBCHEM-ZINC03686999