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PUBCHEM-ZINC04217313

 MMsINC code: MMs03102401
Type: Ionized
Formula: C24H32NO3+
SMILES:   O(CC[NH+]1CCC(CC1)=C(c1ccccc1)c1ccccc1)CCOCCO
InChI:   InChI=1/C24H31NO3/c26-16-18-28-20-19-27-17-15-25-13-11-23(12-14-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,26H,11-20H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.524 g/mol  logS: -3.83371  SlogP: 2.00999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168163  Sterimol/B1: 2.33877  Sterimol/B2: 3.43851  Sterimol/B3: 6.54604
  Sterimol/B4: 9.51626  Sterimol/L: 16.1499 
 
 Surface and Volume Properties
  Accessible surface: 722.853  Positive charged surface: 547.515  Negative charged surface: 175.339  Volume: 410.125
  Hydrophobic surface: 656.292  Hydrophilic surface: 66.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03102400
PUBCHEM-ZINC04217313