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PUBCHEM-ZINC00002612

 MMsINC code: MMs02625621
Type: Neutral
Formula: C15H18N2O2
SMILES:   O1c2c(COC1(C)C)cccc2C(C)c1[nH]cnc1
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)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.17252  SlogP: 3.473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198527  Sterimol/B1: 2.18288  Sterimol/B2: 4.50652  Sterimol/B3: 5.65173
  Sterimol/B4: 5.71927  Sterimol/L: 12.128 
 
 Surface and Volume Properties
  Accessible surface: 481.6  Positive charged surface: 351.978  Negative charged surface: 129.622  Volume: 255.625
  Hydrophobic surface: 357.732  Hydrophilic surface: 123.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02625622
PUBCHEM-ZINC00002612