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PUBCHEM-ZINC05957870

 MMsINC code: MMs03460647
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C(NCCN(C)C)c1c2ncc3c(c2ccc1)cccc3
InChI:   InChI=1/C18H19N3O/c1-21(2)11-10-19-18(22)16-9-5-8-15-14-7-4-3-6-13(14)12-20-17(15)16/h3-9,12H,10-11H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5654 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: 0.0140833  Sterimol/B1: 2.40355  Sterimol/B2: 3.75516  Sterimol/B3: 4.88706
  Sterimol/B4: 4.93639  Sterimol/L: 18.2514 
 
 Surface and Volume Properties
  Accessible surface: 558.245  Positive charged surface: 389.34  Negative charged surface: 150.757  Volume: 297.375
  Hydrophobic surface: 504.579  Hydrophilic surface: 53.666
 
 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


MMs03460648
PUBCHEM-ZINC05957870