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PUBCHEM-ZINC05985227

 MMsINC code: MMs03477617
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1185 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: 0.0987133  Sterimol/B1: 2.32893  Sterimol/B2: 4.3686  Sterimol/B3: 5.57645
  Sterimol/B4: 7.07943  Sterimol/L: 16.5278 
 
 Surface and Volume Properties
  Accessible surface: 599.431  Positive charged surface: 470.724  Negative charged surface: 128.708  Volume: 326.75
  Hydrophobic surface: 508.35  Hydrophilic surface: 91.081
 
 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:


MMs03477616
PUBCHEM-ZINC05985227