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PUBCHEM-ZINC03609132

 MMsINC code: MMs03021190
Type: Ionized
Formula: C19H21N2O+
SMILES:   o1c(c(nc1C[NH2+]C(C)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H20N2O/c1-14(2)20-13-17-21-18(15-9-5-3-6-10-15)19(22-17)16-11-7-4-8-12-16/h3-12,14,20H,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.39 g/mol  logS: -5.19212  SlogP: 3.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520119  Sterimol/B1: 2.76806  Sterimol/B2: 3.54899  Sterimol/B3: 5.32126
  Sterimol/B4: 7.00394  Sterimol/L: 15.2621 
 
 Surface and Volume Properties
  Accessible surface: 587.944  Positive charged surface: 387.429  Negative charged surface: 200.515  Volume: 313.625
  Hydrophobic surface: 503.601  Hydrophilic surface: 84.343
 
 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:


MMs03021189
PUBCHEM-ZINC03609132