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PUBCHEM-ZINC03993855

 MMsINC code: MMs03086395
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)=161.949 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: 0.0993149  Sterimol/B1: 2.061  Sterimol/B2: 3.71486  Sterimol/B3: 4.10861
  Sterimol/B4: 11.2438  Sterimol/L: 15.3779 
 
 Surface and Volume Properties
  Accessible surface: 599.141  Positive charged surface: 419.822  Negative charged surface: 174.576  Volume: 347.125
  Hydrophobic surface: 474.898  Hydrophilic surface: 124.243
 
 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.