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ASINEX-ZINC04169532

 MMsINC code: MMs00314361
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(Nc1cc(C)c(cc1)C)C(Cc1cc(ccc1)C)c1[nH]nnn1
InChI:   InChI=1/C19H21N5O/c1-12-5-4-6-15(9-12)11-17(18-21-23-24-22-18)19(25)20-16-8-7-13(2)14(3)10-16/h4-10,17H,11H2,1-3H3,(H,20,25)(H,21,22,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -4.32443  SlogP: 3.08993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391963  Sterimol/B1: 2.42221  Sterimol/B2: 3.67123  Sterimol/B3: 3.99405
  Sterimol/B4: 5.60959  Sterimol/L: 17.4038 
 
 Surface and Volume Properties
  Accessible surface: 596.012  Positive charged surface: 327.781  Negative charged surface: 241.351  Volume: 329
  Hydrophobic surface: 499.132  Hydrophilic surface: 96.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs00314362
ASINEX-ZINC04169532