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ASINEX-ZINC04812928

 MMsINC code: MMs00372126
Type: Tautomer
Formula: C23H21N3O3
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CCCn2ccnc2)C1=O)c1ccccc1
InChI:   InChI=1/C23H21N3O3/c27-21(18-10-5-2-6-11-18)19-20(17-8-3-1-4-9-17)26(23(29)22(19)28)14-7-13-25-15-12-24-16-25/h1-6,8-12,15-16,20,27H,7,13-14H2/b21-19+/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.35694  SlogP: 3.757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0983614  Sterimol/B1: 2.47511  Sterimol/B2: 3.8625  Sterimol/B3: 4.23039
  Sterimol/B4: 8.34835  Sterimol/L: 17.5099 
 
 Surface and Volume Properties
  Accessible surface: 630.768  Positive charged surface: 412.483  Negative charged surface: 218.285  Volume: 372
  Hydrophobic surface: 501.162  Hydrophilic surface: 129.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00372123
ASINEX-ZINC04812928