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ANALYTICONDISCOVERY-ZINC03840449

 MMsINC code: MMs00027249
Type: Neutral
Formula: C19H20N4O3
SMILES:   O=C1Nc2c(cccc2)C(=O)N2C1CC(NC(=O)c1n(ccc1)C)CC2
InChI:   InChI=1/C19H20N4O3/c1-22-9-4-7-15(22)17(24)20-12-8-10-23-16(11-12)18(25)21-14-6-3-2-5-13(14)19(23)26/h2-7,9,12,16H,8,10-11H2,1H3,(H,20,24)(H,21,25)/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -2.75895  SlogP: 1.7396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734322  Sterimol/B1: 2.07236  Sterimol/B2: 4.00609  Sterimol/B3: 4.2364
  Sterimol/B4: 5.74304  Sterimol/L: 18.358 
 
 Surface and Volume Properties
  Accessible surface: 590.386  Positive charged surface: 373.168  Negative charged surface: 217.218  Volume: 327.625
  Hydrophobic surface: 445.913  Hydrophilic surface: 144.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.