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ASINEX-ZINC04399662

 MMsINC code: MMs00332738
Type: Neutral
Formula: C18H26N6O
SMILES:   O=C(N)C1CCN(CC1)C(C(C)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C18H26N6O/c1-13(2)16(23-10-8-15(9-11-23)17(19)25)18-20-21-22-24(18)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H2,19,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -2.01881  SlogP: 1.9777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130995  Sterimol/B1: 2.5439  Sterimol/B2: 3.22604  Sterimol/B3: 5.64463
  Sterimol/B4: 6.79248  Sterimol/L: 16.8503 
 
 Surface and Volume Properties
  Accessible surface: 569.508  Positive charged surface: 359.608  Negative charged surface: 176.904  Volume: 337.375
  Hydrophobic surface: 408.491  Hydrophilic surface: 161.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00332739
ASINEX-ZINC04399662