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PUBCHEM-ZINC05489596

 MMsINC code: MMs03284597
Type: Neutral
Formula: C19H23N3O
SMILES:   O(Cc1nc2c(n1CCCN(C)C)cccc2)c1ccccc1
InChI:   InChI=1/C19H23N3O/c1-21(2)13-8-14-22-18-12-7-6-11-17(18)20-19(22)15-23-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.413 g/mol  logS: -3.44835  SlogP: 4.0998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109126  Sterimol/B1: 2.71043  Sterimol/B2: 4.06844  Sterimol/B3: 4.4683
  Sterimol/B4: 7.99221  Sterimol/L: 15.6592 
 
 Surface and Volume Properties
  Accessible surface: 582.905  Positive charged surface: 407.071  Negative charged surface: 175.834  Volume: 324.5
  Hydrophobic surface: 546.48  Hydrophilic surface: 36.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03284598
PUBCHEM-ZINC05489596