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ASINEX-ZINC04504573

 MMsINC code: MMs00345120
Type: Neutral
Formula: C18H26N6O
SMILES:   O=C(NCCN1CCN(CC1)C)c1nnn(c1)C(C)c1ccccc1
InChI:   InChI=1/C18H26N6O/c1-15(16-6-4-3-5-7-16)24-14-17(20-21-24)18(25)19-8-9-23-12-10-22(2)11-13-23/h3-7,14-15H,8-13H2,1-2H3,(H,19,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -1.57397  SlogP: 0.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402232  Sterimol/B1: 2.11806  Sterimol/B2: 2.46271  Sterimol/B3: 5.21573
  Sterimol/B4: 6.63978  Sterimol/L: 20.2793 
 
 Surface and Volume Properties
  Accessible surface: 650.034  Positive charged surface: 467.722  Negative charged surface: 182.312  Volume: 345.875
  Hydrophobic surface: 523.692  Hydrophilic surface: 126.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00345121
ASINEX-ZINC04504573