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CHEMDIV-ZINC06743166

 MMsINC code: MMs01008087
Type: Neutral
Formula: C19H20N4O2
SMILES:   O1c2c(ccc(c2)C)C(=CC1=O)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C19H20N4O2/c1-14-3-4-16-15(12-18(24)25-17(16)11-14)13-22-7-9-23(10-8-22)19-20-5-2-6-21-19/h2-6,11-12H,7-10,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.52759  SlogP: 1.90962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883374  Sterimol/B1: 2.21841  Sterimol/B2: 3.58665  Sterimol/B3: 4.55628
  Sterimol/B4: 8.24256  Sterimol/L: 16.0244 
 
 Surface and Volume Properties
  Accessible surface: 582.498  Positive charged surface: 418.06  Negative charged surface: 164.438  Volume: 320.25
  Hydrophobic surface: 476.953  Hydrophilic surface: 105.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01008088
CHEMDIV-ZINC06743166