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PUBCHEM-ZINC05985244

 MMsINC code: MMs03477648
Type: Ionized
Formula: C19H25N2O2+
SMILES:   O(CC)c1c2c(ccc1OC)C([NH2+]CC2)c1ncc(cc1)CC
InChI:   InChI=1/C19H24N2O2/c1-4-13-6-8-16(21-12-13)18-14-7-9-17(22-3)19(23-5-2)15(14)10-11-20-18/h6-9,12,18,20H,4-5,10-11H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -3.0512  SlogP: 2.35564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150481  Sterimol/B1: 3.51308  Sterimol/B2: 5.2474  Sterimol/B3: 5.37359
  Sterimol/B4: 5.38212  Sterimol/L: 16.3032 
 
 Surface and Volume Properties
  Accessible surface: 600.585  Positive charged surface: 473.575  Negative charged surface: 127.011  Volume: 328.375
  Hydrophobic surface: 507.091  Hydrophilic surface: 93.494
 
 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:


MMs03477647
PUBCHEM-ZINC05985244