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PUBCHEM-ZINC05849510

 MMsINC code: MMs03415906
Type: Neutral
Formula: C17H20N2O
SMILES:   O1C2=CC(N(C)C)C=CC2=Cc2c1cc(N(C)C)cc2
InChI:   InChI=1/C17H20N2O/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14/h5-11,14H,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -3.44461  SlogP: 2.9123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623708  Sterimol/B1: 2.91655  Sterimol/B2: 4.01939  Sterimol/B3: 4.19199
  Sterimol/B4: 4.65311  Sterimol/L: 15.4711 
 
 Surface and Volume Properties
  Accessible surface: 522.156  Positive charged surface: 414.889  Negative charged surface: 103.409  Volume: 279.125
  Hydrophobic surface: 500.986  Hydrophilic surface: 21.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03415907
PUBCHEM-ZINC05849510