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PUBCHEM-ZINC01996368

 MMsINC code: MMs02839406
Type: Neutral
Formula: C14H20N2O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCN(C)C)cc1
InChI:   InChI=1/C14H20N2O/c1-10-12(7-8-16(2)3)13-9-11(17-4)5-6-14(13)15-10/h5-6,9,15H,7-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.97147  SlogP: 2.58899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684767  Sterimol/B1: 2.29421  Sterimol/B2: 2.87084  Sterimol/B3: 3.58608
  Sterimol/B4: 8.03752  Sterimol/L: 13.5907 
 
 Surface and Volume Properties
  Accessible surface: 487.541  Positive charged surface: 383.904  Negative charged surface: 98.6429  Volume: 249.625
  Hydrophobic surface: 445.668  Hydrophilic surface: 41.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02839407
PUBCHEM-ZINC01996368