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PUBCHEM-ZINC02037394

 MMsINC code: MMs02861904
Type: Neutral
Formula: C14H20N2O
SMILES:   OC(CN(C)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C14H20N2O/c1-4-16-9-12(14(17)10-15(2)3)11-7-5-6-8-13(11)16/h5-9,14,17H,4,10H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.56491  SlogP: 2.6181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757333  Sterimol/B1: 2.28025  Sterimol/B2: 2.70064  Sterimol/B3: 3.90356
  Sterimol/B4: 7.54964  Sterimol/L: 13.652 
 
 Surface and Volume Properties
  Accessible surface: 477.259  Positive charged surface: 348.639  Negative charged surface: 124.265  Volume: 250.75
  Hydrophobic surface: 405.253  Hydrophilic surface: 72.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02861905
PUBCHEM-ZINC02037394