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PUBCHEM-ZINC00002612

 MMsINC code: MMs02625622
Type: Ionized
Formula: C15H19N2O2+
SMILES:   O1c2c(COC1(C)C)cccc2C(C)c1[nH+]c[nH]c1
InChI:   InChI=1/C15H18N2O2/c1-10(13-7-16-9-17-13)12-6-4-5-11-8-18-15(2,3)19-14(11)12/h4-7,9-10H,8H2,1-3H3,(H,16,17)/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -3.14813  SlogP: 2.8921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243274  Sterimol/B1: 2.16215  Sterimol/B2: 4.60641  Sterimol/B3: 5.40805
  Sterimol/B4: 5.857  Sterimol/L: 11.6048 
 
 Surface and Volume Properties
  Accessible surface: 481.195  Positive charged surface: 371.062  Negative charged surface: 110.133  Volume: 259.125
  Hydrophobic surface: 332.374  Hydrophilic surface: 148.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02625621
PUBCHEM-ZINC00002612