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PUBCHEM-ZINC05138261

 MMsINC code: MMs03210254
Type: Ionized
Formula: C24H35N2O+
SMILES:   O(CC(C)C)CC(N(Cc1ccccc1)c1ccccc1)C[NH+]1CCCC1
InChI:   InChI=1/C24H34N2O/c1-21(2)19-27-20-24(18-25-15-9-10-16-25)26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.557 g/mol  logS: -4.37946  SlogP: 3.6795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37858  Sterimol/B1: 4.28955  Sterimol/B2: 5.34667  Sterimol/B3: 6.09141
  Sterimol/B4: 7.36376  Sterimol/L: 13.8388 
 
 Surface and Volume Properties
  Accessible surface: 654.397  Positive charged surface: 475.917  Negative charged surface: 178.48  Volume: 412.875
  Hydrophobic surface: 604.659  Hydrophilic surface: 49.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03210253
PUBCHEM-ZINC05138261