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ASINEX-ZINC04383869

 MMsINC code: MMs00328466
Type: Neutral
Formula: C20H29N7O
SMILES:   O1CCN(CC1)CCCN1CNC(=NC1)Nc1nc(c2cc(ccc2n1)C)C
InChI:   InChI=1/C20H29N7O/c1-15-4-5-18-17(12-15)16(2)23-20(24-18)25-19-21-13-27(14-22-19)7-3-6-26-8-10-28-11-9-26/h4-5,12H,3,6-11,13-14H2,1-2H3,(H2,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.5 g/mol  logS: -3.51042  SlogP: 1.55704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397506  Sterimol/B1: 2.41133  Sterimol/B2: 2.89583  Sterimol/B3: 4.84025
  Sterimol/B4: 9.57262  Sterimol/L: 18.6424 
 
 Surface and Volume Properties
  Accessible surface: 694.334  Positive charged surface: 552.643  Negative charged surface: 136.381  Volume: 380
  Hydrophobic surface: 561.95  Hydrophilic surface: 132.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00328467
ASINEX-ZINC04383869