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ASINEX-ZINC03766503

 MMsINC code: MMs00290181
Type: Tautomer
Formula: C20H21N3O4
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CCNCCO)C1=O)c1cccnc1
InChI:   InChI=1/C20H21N3O4/c24-12-10-21-9-11-23-17(15-7-4-8-22-13-15)16(19(26)20(23)27)18(25)14-5-2-1-3-6-14/h1-8,13,17,21,24-25H,9-12H2/b18-16-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -2.16886  SlogP: 1.1807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122555  Sterimol/B1: 3.11895  Sterimol/B2: 3.37864  Sterimol/B3: 5.23474
  Sterimol/B4: 7.78658  Sterimol/L: 15.9576 
 
 Surface and Volume Properties
  Accessible surface: 588.147  Positive charged surface: 403.566  Negative charged surface: 184.581  Volume: 344.75
  Hydrophobic surface: 395.553  Hydrophilic surface: 192.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00290180
ASINEX-ZINC03766503