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ASINEX-ZINC00662797

 MMsINC code: MMs00146695
Type: Tautomer
Formula: C25H24N4
SMILES:   [nH]1c2c(nc1C(C(C)c1[nH]c3c(n1)cccc3)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C25H24N4/c1-16-11-13-18(14-12-16)15-19(25-28-22-9-5-6-10-23(22)29-25)17(2)24-26-20-7-3-4-8-21(20)27-24/h3-14,17,19H,15H2,1-2H3,(H,26,27)(H,28,29)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.495 g/mol  logS: -6.13194  SlogP: 5.87759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103834  Sterimol/B1: 2.28755  Sterimol/B2: 3.31278  Sterimol/B3: 4.73283
  Sterimol/B4: 10.2234  Sterimol/L: 17.0962 
 
 Surface and Volume Properties
  Accessible surface: 676.909  Positive charged surface: 388.948  Negative charged surface: 287.96  Volume: 387.875
  Hydrophobic surface: 604.285  Hydrophilic surface: 72.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00146694
ASINEX-ZINC00662797