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PUBCHEM-ZINC03687348

 MMsINC code: MMs03041973
Type: Ionized
Formula: C24H27N2O+
SMILES:   O(CC)c1cc2c([nH]c(-c3c4c(ccc3)cccc4)c2CCCC[NH3+])cc1
InChI:   InChI=1/C24H26N2O/c1-2-27-18-13-14-23-22(16-18)21(11-5-6-15-25)24(26-23)20-12-7-9-17-8-3-4-10-19(17)20/h3-4,7-10,12-14,16,26H,2,5-6,11,15,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.493 g/mol  logS: -6.43097  SlogP: 4.95137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124392  Sterimol/B1: 3.90493  Sterimol/B2: 5.32846  Sterimol/B3: 5.3578
  Sterimol/B4: 7.75633  Sterimol/L: 17.5384 
 
 Surface and Volume Properties
  Accessible surface: 692.357  Positive charged surface: 485.313  Negative charged surface: 194.194  Volume: 379.125
  Hydrophobic surface: 562.614  Hydrophilic surface: 129.743
 
 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:


MMs03041972
PUBCHEM-ZINC03687348