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IBS-ZINC04870514

 MMsINC code: MMs01903247
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)=83.9782 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: 0.193363  Sterimol/B1: 2.85662  Sterimol/B2: 4.91742  Sterimol/B3: 6.00964
  Sterimol/B4: 6.5833  Sterimol/L: 17.4094 
 
 Surface and Volume Properties
  Accessible surface: 655.892  Positive charged surface: 430.526  Negative charged surface: 225.366  Volume: 389.625
  Hydrophobic surface: 499.948  Hydrophilic surface: 155.944
 
 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