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ASINEX-ZINC00870327

 MMsINC code: MMs00201453
Type: Neutral
Formula: C23H23N3O
SMILES:   O=C1C2=C(CC(C1)(C)C)c1c3c(ccc1NC2c1nc[nH]c1C)cccc3
InChI:   InChI=1/C23H23N3O/c1-13-21(25-12-24-13)22-20-16(10-23(2,3)11-18(20)27)19-15-7-5-4-6-14(15)8-9-17(19)26-22/h4-9,12,22,26H,10-11H2,1-3H3,(H,24,25)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -6.33474  SlogP: 5.27632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151233  Sterimol/B1: 2.69208  Sterimol/B2: 4.72711  Sterimol/B3: 5.52357
  Sterimol/B4: 7.25276  Sterimol/L: 15.015 
 
 Surface and Volume Properties
  Accessible surface: 576.58  Positive charged surface: 382.747  Negative charged surface: 182.66  Volume: 351.25
  Hydrophobic surface: 469.003  Hydrophilic surface: 107.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.