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PUBCHEM-ZINC05957818

 MMsINC code: MMs03460567
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C(NCCN(C)C)c1c2ncccc2c2c(c1)cccc2
InChI:   InChI=1/C18H19N3O/c1-21(2)11-10-20-18(22)16-12-13-6-3-4-7-14(13)15-8-5-9-19-17(15)16/h3-9,12H,10-11H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -3.89532  SlogP: 2.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180356  Sterimol/B1: 2.34651  Sterimol/B2: 3.86792  Sterimol/B3: 5.27916
  Sterimol/B4: 6.70467  Sterimol/L: 16.1528 
 
 Surface and Volume Properties
  Accessible surface: 554.415  Positive charged surface: 392.112  Negative charged surface: 144.686  Volume: 296.75
  Hydrophobic surface: 500.829  Hydrophilic surface: 53.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03460568
PUBCHEM-ZINC05957818