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NCID-ZINC01613466

 MMsINC code: MMs02263600
Type: Neutral
Formula: C19H20N4O
SMILES:   O=C(NCCN(C)C)c1c2nc(ccc2ccc1)-c1cccnc1
InChI:   InChI=1/C19H20N4O/c1-23(2)12-11-21-19(24)16-7-3-5-14-8-9-17(22-18(14)16)15-6-4-10-20-13-15/h3-10,13H,11-12H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.396 g/mol  logS: -3.15448  SlogP: 2.5882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169705  Sterimol/B1: 2.43352  Sterimol/B2: 3.82309  Sterimol/B3: 5.71365
  Sterimol/B4: 7.16429  Sterimol/L: 16.4951 
 
 Surface and Volume Properties
  Accessible surface: 594.412  Positive charged surface: 426.053  Negative charged surface: 156.154  Volume: 323.625
  Hydrophobic surface: 527.381  Hydrophilic surface: 67.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02263601
NCID-ZINC01613466