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IBS-ZINC02197385

 MMsINC code: MMs01799298
Type: Neutral
Formula: C13H16N2O
SMILES:   Oc1nc2c(cccc2)c(c1)CNC(C)C
InChI:   InChI=1/C13H16N2O/c1-9(2)14-8-10-7-13(16)15-12-6-4-3-5-11(10)12/h3-7,9,14H,8H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -2.31765  SlogP: 2.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831661  Sterimol/B1: 2.34823  Sterimol/B2: 4.18877  Sterimol/B3: 4.7752
  Sterimol/B4: 5.64103  Sterimol/L: 12.6125 
 
 Surface and Volume Properties
  Accessible surface: 448.057  Positive charged surface: 284.656  Negative charged surface: 158.537  Volume: 222.625
  Hydrophobic surface: 301.275  Hydrophilic surface: 146.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01799299
IBS-ZINC02197385