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PUBCHEM-ZINC03635342

 MMsINC code: MMs03029443
Type: Ionized
Formula: C19H26NO+
SMILES:   OC(C(C[NH2+]CCC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H25NO/c1-3-14-20-15-16(2)19(21,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,20-21H,3,14-15H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -3.59887  SlogP: 2.8435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1213  Sterimol/B1: 3.93855  Sterimol/B2: 3.97505  Sterimol/B3: 4.27233
  Sterimol/B4: 6.73123  Sterimol/L: 16.2356 
 
 Surface and Volume Properties
  Accessible surface: 561.367  Positive charged surface: 386.139  Negative charged surface: 175.228  Volume: 318.625
  Hydrophobic surface: 485.412  Hydrophilic surface: 75.955
 
 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:


MMs03029442
PUBCHEM-ZINC03635342