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ASINEX-ZINC02377235

 MMsINC code: MMs00270501
Type: Neutral
Formula: C19H24N6O
SMILES:   O1CCN(CC1)CCCNc1ncnc2n(ncc12)-c1cc(ccc1)C
InChI:   InChI=1/C19H24N6O/c1-15-4-2-5-16(12-15)25-19-17(13-23-25)18(21-14-22-19)20-6-3-7-24-8-10-26-11-9-24/h2,4-5,12-14H,3,6-11H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.442 g/mol  logS: -4.02561  SlogP: 2.25812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152081  Sterimol/B1: 2.41974  Sterimol/B2: 2.72667  Sterimol/B3: 3.52526
  Sterimol/B4: 6.97064  Sterimol/L: 21.3259 
 
 Surface and Volume Properties
  Accessible surface: 655.577  Positive charged surface: 506.151  Negative charged surface: 143.89  Volume: 348.875
  Hydrophobic surface: 556.071  Hydrophilic surface: 99.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00270502
ASINEX-ZINC02377235