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PUBCHEM-ZINC05672191

 MMsINC code: MMs03342624
Type: Ionized
Formula: C23H26NO+
SMILES:   Oc1ccccc1C([NH2+]CCC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C23H25NO/c1-18(21-14-8-9-15-23(21)25)24-17-16-22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,18,22,24-25H,16-17H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.467 g/mol  logS: -4.73985  SlogP: 4.3343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146152  Sterimol/B1: 2.13954  Sterimol/B2: 4.87949  Sterimol/B3: 6.54889
  Sterimol/B4: 7.22613  Sterimol/L: 16.8395 
 
 Surface and Volume Properties
  Accessible surface: 641.427  Positive charged surface: 394.824  Negative charged surface: 246.602  Volume: 362.625
  Hydrophobic surface: 580.99  Hydrophilic surface: 60.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03342623
PUBCHEM-ZINC05672191