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PUBCHEM-ZINC05957680

 MMsINC code: MMs03460413
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C(NCCCN(C)C)c1c2nc3c(cc2ccc1)cccc3
InChI:   InChI=1/C19H21N3O/c1-22(2)12-6-11-20-19(23)16-9-5-8-15-13-14-7-3-4-10-17(14)21-18(15)16/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.06589  SlogP: 3.0695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141135  Sterimol/B1: 2.34332  Sterimol/B2: 3.87807  Sterimol/B3: 5.25836
  Sterimol/B4: 5.94944  Sterimol/L: 18.9308 
 
 Surface and Volume Properties
  Accessible surface: 588.323  Positive charged surface: 413.167  Negative charged surface: 163.196  Volume: 315.875
  Hydrophobic surface: 526.887  Hydrophilic surface: 61.436
 
 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


MMs03460414
PUBCHEM-ZINC05957680