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AURORAFEINCHEMIE-ZINC01726981

 MMsINC code: MMs00448879
Type: Ionized
Formula: C23H26NO+
SMILES:   O(CCC[NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25NO/c1-4-11-21(12-5-1)19-24(20-22-13-6-2-7-14-22)17-10-18-25-23-15-8-3-9-16-23/h1-9,11-16H,10,17-20H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.467 g/mol  logS: -5.04633  SlogP: 4.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586871  Sterimol/B1: 2.51975  Sterimol/B2: 3.77724  Sterimol/B3: 3.81351
  Sterimol/B4: 9.98876  Sterimol/L: 18.7097 
 
 Surface and Volume Properties
  Accessible surface: 644.268  Positive charged surface: 403.081  Negative charged surface: 241.187  Volume: 365.375
  Hydrophobic surface: 623.278  Hydrophilic surface: 20.99
 
 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:


MMs00448878
AURORAFEINCHEMIE-ZINC01726981