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ASINEX-ZINC00847093

 MMsINC code: MMs00190750
Type: Tautomer
Formula: C21H25N3O3
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCCn2ccnc2)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H25N3O3/c1-14(2)16-5-7-17(8-6-16)19-18(15(3)25)20(26)21(27)24(19)11-4-10-23-12-9-22-13-23/h5-9,12-14,19,25H,4,10-11H2,1-3H3/b18-15-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.10076  SlogP: 3.7431  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125365  Sterimol/B1: 2.14801  Sterimol/B2: 4.13376  Sterimol/B3: 4.45764
  Sterimol/B4: 10.1357  Sterimol/L: 17.6846 
 
 Surface and Volume Properties
  Accessible surface: 644.123  Positive charged surface: 427.877  Negative charged surface: 216.245  Volume: 364.25
  Hydrophobic surface: 448.599  Hydrophilic surface: 195.524
 
 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:


MMs00190747
ASINEX-ZINC00847093