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PUBCHEM-ZINC06166659

 MMsINC code: MMs03575877
Type: Neutral
Formula: C20H19N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C20H19N3O4/c1-13(20(26)27)22-18(24)17(11-14-7-3-2-4-8-14)23-12-21-16-10-6-5-9-15(16)19(23)25/h2-10,12-13,17H,11H2,1H3,(H,22,24)(H,26,27)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.30673  SlogP: 2.00277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1216  Sterimol/B1: 2.15325  Sterimol/B2: 3.73487  Sterimol/B3: 5.31212
  Sterimol/B4: 7.85032  Sterimol/L: 15.9239 
 
 Surface and Volume Properties
  Accessible surface: 608.66  Positive charged surface: 343.391  Negative charged surface: 265.269  Volume: 338.875
  Hydrophobic surface: 420.917  Hydrophilic surface: 187.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03575878
PUBCHEM-ZINC06166659