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CHEMBRIDGE-ZINC02845178

 MMsINC code: MMs00725428
Type: Ionized
Formula: C24H26NO+
SMILES:   O(CCC[NH+]1CCc2c(C1)cccc2)c1ccccc1-c1ccccc1
InChI:   InChI=1/C24H25NO/c1-2-10-21(11-3-1)23-13-6-7-14-24(23)26-18-8-16-25-17-15-20-9-4-5-12-22(20)19-25/h1-7,9-14H,8,15-19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.478 g/mol  logS: -5.88868  SlogP: 4.03007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080992  Sterimol/B1: 2.55199  Sterimol/B2: 3.39789  Sterimol/B3: 4.83782
  Sterimol/B4: 9.52201  Sterimol/L: 18.2094 
 
 Surface and Volume Properties
  Accessible surface: 658.136  Positive charged surface: 432.729  Negative charged surface: 222.449  Volume: 373.875
  Hydrophobic surface: 631.41  Hydrophilic surface: 26.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00725427
CHEMBRIDGE-ZINC02845178