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ASINEX-ZINC00033266

 MMsINC code: MMs00060738
Type: Neutral
Formula: C16H22N6O
SMILES:   O(C)c1nc(nc(n1)NCc1cccnc1)N1CCC(CC1)C
InChI:   InChI=1/C16H22N6O/c1-12-5-8-22(9-6-12)15-19-14(20-16(21-15)23-2)18-11-13-4-3-7-17-10-13/h3-4,7,10,12H,5-6,8-9,11H2,1-2H3,(H,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.41117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.393 g/mol  logS: -3.8088  SlogP: 2.39  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449206  Sterimol/B1: 3.09201  Sterimol/B2: 3.47644  Sterimol/B3: 3.73602
  Sterimol/B4: 8.63556  Sterimol/L: 17.5948 
 
 Surface and Volume Properties
  Accessible surface: 595.645  Positive charged surface: 485.311  Negative charged surface: 110.334  Volume: 309.125
  Hydrophobic surface: 462.086  Hydrophilic surface: 133.559
 
 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: no related molecules available.