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PUBCHEM-ZINC04715560

 MMsINC code: MMs03162442
Type: Ionized
Formula: C19H24NO+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C[NH2+]C1CCCC1
InChI:   InChI=1/C19H23NO/c1-2-6-17(7-3-1)15-21-19-12-10-16(11-13-19)14-20-18-8-4-5-9-18/h1-3,6-7,10-13,18,20H,4-5,8-9,14-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.407 g/mol  logS: -3.87519  SlogP: 3.8044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419334  Sterimol/B1: 3.41505  Sterimol/B2: 3.4479  Sterimol/B3: 3.92947
  Sterimol/B4: 4.48173  Sterimol/L: 19.3396 
 
 Surface and Volume Properties
  Accessible surface: 590.055  Positive charged surface: 407.46  Negative charged surface: 182.595  Volume: 309.375
  Hydrophobic surface: 559.145  Hydrophilic surface: 30.91
 
 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:


MMs03162441
PUBCHEM-ZINC04715560