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ASINEX-ZINC00797975

 MMsINC code: MMs00168629
Type: Tautomer
Formula: C23H20N2O5
SMILES:   o1cccc1CN1C(C(C(=O)c2cc(OCC)ccc2)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C23H20N2O5/c1-2-29-17-6-3-5-16(13-17)21(26)19-20(15-8-10-24-11-9-15)25(23(28)22(19)27)14-18-7-4-12-30-18/h3-13,19-20H,2,14H2,1H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -4.39986  SlogP: 3.5869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1186  Sterimol/B1: 3.42518  Sterimol/B2: 3.78489  Sterimol/B3: 5.07436
  Sterimol/B4: 6.58069  Sterimol/L: 16.3272 
 
 Surface and Volume Properties
  Accessible surface: 601.305  Positive charged surface: 368.267  Negative charged surface: 233.038  Volume: 371.125
  Hydrophobic surface: 440.908  Hydrophilic surface: 160.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00168627
ASINEX-ZINC00797975