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PUBCHEM-ZINC03739622

 MMsINC code: MMs03065896
Type: Ionized
Formula: C24H27N2O+
SMILES:   O(C)c1c2c(ccc1-c1[nH]c3c(cc(cc3)C)c1CCCC[NH3+])cccc2
InChI:   InChI=1/C24H26N2O/c1-16-10-13-22-21(15-16)19(9-5-6-14-25)23(26-22)20-12-11-17-7-3-4-8-18(17)24(20)27-2/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)=73.259 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: 0.0705462  Sterimol/B1: 3.23667  Sterimol/B2: 3.24997  Sterimol/B3: 3.82929
  Sterimol/B4: 10.4863  Sterimol/L: 16.4043 
 
 Surface and Volume Properties
  Accessible surface: 668.446  Positive charged surface: 470.711  Negative charged surface: 185.03  Volume: 382.75
  Hydrophobic surface: 566.542  Hydrophilic surface: 101.904
 
 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:


MMs03065895
PUBCHEM-ZINC03739622