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CHEMSTAR-ZINC02213090

 MMsINC code: MMs01080544
Type: Tautomer
Formula: C25H31N3O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N/NC(=O)Cc1c2c([nH]c1)cccc2)C(C)(C)C
InChI:   InChI=1/C25H31N3O2/c1-24(2,3)19-11-16(12-20(23(19)30)25(4,5)6)14-27-28-22(29)13-17-15-26-21-10-8-7-9-18(17)21/h7-12,14-15,26,30H,13H2,1-6H3,(H,28,29)/b27-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -6.93983  SlogP: 5.16127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070384  Sterimol/B1: 2.92383  Sterimol/B2: 3.14054  Sterimol/B3: 4.35711
  Sterimol/B4: 7.68781  Sterimol/L: 18.6974 
 
 Surface and Volume Properties
  Accessible surface: 677.035  Positive charged surface: 430.474  Negative charged surface: 243.715  Volume: 415.375
  Hydrophobic surface: 457.526  Hydrophilic surface: 219.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01080543
CHEMSTAR-ZINC02213090