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ASINEX-ZINC00725959

 MMsINC code: MMs00154090
Type: Tautomer
Formula: C24H23N3O3
SMILES:   O(CC)c1ccc2c(cccc2)c1\C=N\N/C(/O)=C/1\C(CNC\1=O)c1ccccc1
InChI:   InChI=1/C24H23N3O3/c1-2-30-21-13-12-17-10-6-7-11-18(17)20(21)15-26-27-24(29)22-19(14-25-23(22)28)16-8-4-3-5-9-16/h3-13,15,19,27,29H,2,14H2,1H3,(H,25,28)/b24-22+,26-15+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.70931  SlogP: 3.8452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780593  Sterimol/B1: 2.56061  Sterimol/B2: 2.88612  Sterimol/B3: 5.85107
  Sterimol/B4: 9.16765  Sterimol/L: 16.7526 
 
 Surface and Volume Properties
  Accessible surface: 669.575  Positive charged surface: 429.565  Negative charged surface: 230.232  Volume: 387.375
  Hydrophobic surface: 543.997  Hydrophilic surface: 125.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00154089
ASINEX-ZINC00725959