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ASINEX-ZINC04966701

 MMsINC code: MMs00415496
Type: Neutral
Formula: C18H23N7O
SMILES:   O1CCN(CC1)CCNc1nc(nc2n(nnc12)Cc1ccccc1)C
InChI:   InChI=1/C18H23N7O/c1-14-20-17(19-7-8-24-9-11-26-12-10-24)16-18(21-14)25(23-22-16)13-15-5-3-2-4-6-15/h2-6H,7-13H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.43 g/mol  logS: -2.77531  SlogP: 1.58852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566609  Sterimol/B1: 2.05774  Sterimol/B2: 4.12526  Sterimol/B3: 4.1543
  Sterimol/B4: 7.68418  Sterimol/L: 18.4476 
 
 Surface and Volume Properties
  Accessible surface: 642.697  Positive charged surface: 475.064  Negative charged surface: 167.633  Volume: 341.875
  Hydrophobic surface: 521.484  Hydrophilic surface: 121.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00415497
ASINEX-ZINC04966701