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PUBCHEM-ZINC03156242

 MMsINC code: MMs03002508
Type: Ionized
Formula: C16H19N2O2+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH2+]C2c1cccnc1
InChI:   InChI=1/C16H18N2O2/c1-19-14-8-11-5-7-18-16(12-4-3-6-17-10-12)13(11)9-15(14)20-2/h3-4,6,8-10,16,18H,5,7H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.34 g/mol  logS: -1.89538  SlogP: 1.40317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117381  Sterimol/B1: 3.29414  Sterimol/B2: 3.88072  Sterimol/B3: 5.93778
  Sterimol/B4: 5.98221  Sterimol/L: 14.324 
 
 Surface and Volume Properties
  Accessible surface: 513.276  Positive charged surface: 423.183  Negative charged surface: 90.0935  Volume: 275.375
  Hydrophobic surface: 444.776  Hydrophilic surface: 68.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03002507
PUBCHEM-ZINC03156242