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PUBCHEM-ZINC05957837

 MMsINC code: MMs03460594
Type: Neutral
Formula: C17H19N3O
SMILES:   O=C(NCCN(C)C)c1c2[nH]c3c(c2ccc1)cccc3
InChI:   InChI=1/C17H19N3O/c1-20(2)11-10-18-17(21)14-8-5-7-13-12-6-3-4-9-15(12)19-16(13)14/h3-9,19H,10-11H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -3.56548  SlogP: 2.6125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154261  Sterimol/B1: 2.40311  Sterimol/B2: 3.75927  Sterimol/B3: 4.86212
  Sterimol/B4: 5.29066  Sterimol/L: 18.0041 
 
 Surface and Volume Properties
  Accessible surface: 548.616  Positive charged surface: 367.824  Negative charged surface: 168.326  Volume: 287
  Hydrophobic surface: 495.606  Hydrophilic surface: 53.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03460595
PUBCHEM-ZINC05957837