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PUBCHEM-ZINC03623843

 MMsINC code: MMs03025183
Type: Neutral
Formula: C19H20N4O
SMILES:   O=C1N2c3c(N(C2=Nc2c1cccc2)CCCN(C)C)cccc3
InChI:   InChI=1/C19H20N4O/c1-21(2)12-7-13-22-16-10-5-6-11-17(16)23-18(24)14-8-3-4-9-15(14)20-19(22)23/h3-6,8-11H,7,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.396 g/mol  logS: -3.92257  SlogP: 3.1062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575048  Sterimol/B1: 2.3594  Sterimol/B2: 4.32752  Sterimol/B3: 4.62053
  Sterimol/B4: 8.99267  Sterimol/L: 15.1388 
 
 Surface and Volume Properties
  Accessible surface: 576.619  Positive charged surface: 409.698  Negative charged surface: 166.921  Volume: 318.125
  Hydrophobic surface: 521.655  Hydrophilic surface: 54.964
 
 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


MMs03025184
PUBCHEM-ZINC03623843