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IBS-ZINC04870514

 MMsINC code: MMs01903248
Type: Tautomer
Formula: C24H21N3O4
SMILES:   O(CC)c1ccc(cc1)/C(/O)=C/1\C(N(C(=O)C\1=O)c1ncccn1)c1ccc(cc1)
C
InChI:   InChI=1/C24H21N3O4/c1-3-31-18-11-9-17(10-12-18)21(28)19-20(16-7-5-15(2)6-8-16)27(23(30)22(19)29)24-25-13-4-14-26-24/h4-14,20,28H,3H2,1-2H3/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -6.04257  SlogP: 3.90552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0747572  Sterimol/B1: 3.3259  Sterimol/B2: 4.59304  Sterimol/B3: 5.65314
  Sterimol/B4: 6.68966  Sterimol/L: 19.4401 
 
 Surface and Volume Properties
  Accessible surface: 677.96  Positive charged surface: 439.523  Negative charged surface: 238.437  Volume: 391
  Hydrophobic surface: 549.113  Hydrophilic surface: 128.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01903245
IBS-ZINC04870514