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ASINEX-ZINC04230727

 MMsINC code: MMs00320073
Type: Neutral
Formula: C20H24N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)Cc2nnnn2Cc2ccccc2)cc1
InChI:   InChI=1/C20H24N6O/c1-27-19-9-7-18(8-10-19)25-13-11-24(12-14-25)16-20-21-22-23-26(20)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.453 g/mol  logS: -2.62161  SlogP: 2.585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06174  Sterimol/B1: 2.03577  Sterimol/B2: 2.99459  Sterimol/B3: 4.94392
  Sterimol/B4: 6.88664  Sterimol/L: 19.7748 
 
 Surface and Volume Properties
  Accessible surface: 640.056  Positive charged surface: 412.537  Negative charged surface: 193.59  Volume: 356.375
  Hydrophobic surface: 564.144  Hydrophilic surface: 75.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00320074
ASINEX-ZINC04230727