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PUBCHEM-ZINC00538404

 MMsINC code: MMs02700725
Type: Neutral
Formula: C22H19N3O4
SMILES:   O1c2cc(ccc2OC1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C
InChI:   InChI=1/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -3.99013  SlogP: 2.30677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176367  Sterimol/B1: 2.02736  Sterimol/B2: 3.82243  Sterimol/B3: 4.90373
  Sterimol/B4: 11.8961  Sterimol/L: 14.7962 
 
 Surface and Volume Properties
  Accessible surface: 609.401  Positive charged surface: 401.18  Negative charged surface: 202.906  Volume: 351.375
  Hydrophobic surface: 463.989  Hydrophilic surface: 145.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.