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ASINEX-ZINC00189490

 MMsINC code: MMs00088368
Type: Neutral
Formula: C15H22N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N1CCN(CC1)C)C
InChI:   InChI=1/C15H22N6O2/c1-10(2)9-21-11-12(19(4)15(23)17-13(11)22)16-14(21)20-7-5-18(3)6-8-20/h1,5-9H2,2-4H3,(H,17,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.381 g/mol  logS: -1.88338  SlogP: 0.777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115924  Sterimol/B1: 2.64565  Sterimol/B2: 2.69502  Sterimol/B3: 4.61181
  Sterimol/B4: 8.4358  Sterimol/L: 14.5349 
 
 Surface and Volume Properties
  Accessible surface: 535.375  Positive charged surface: 424.945  Negative charged surface: 110.429  Volume: 302.875
  Hydrophobic surface: 358.897  Hydrophilic surface: 176.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00088369
ASINEX-ZINC00189490