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PUBCHEM-ZINC00217721

 MMsINC code: MMs02641212
Type: Neutral
Formula: C19H20N4O
SMILES:   O=C(NCCN(C)C)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C19H20N4O/c1-23(2)12-11-21-19(24)16-13-18(14-7-9-20-10-8-14)22-17-6-4-3-5-15(16)17/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)=91.584 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: 0.0180061  Sterimol/B1: 2.39323  Sterimol/B2: 3.68506  Sterimol/B3: 6.13307
  Sterimol/B4: 7.38274  Sterimol/L: 15.8381 
 
 Surface and Volume Properties
  Accessible surface: 593.959  Positive charged surface: 431.34  Negative charged surface: 152.088  Volume: 318.875
  Hydrophobic surface: 521.426  Hydrophilic surface: 72.533
 
 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


MMs02641213
PUBCHEM-ZINC00217721