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ASINEX-ZINC00350219

 MMsINC code: MMs00122431
Type: Neutral
Formula: C19H21N5
SMILES:   n1c2c(n(C)c1CNc1cc3ncn(c3cc1)CCC)cccc2
InChI:   InChI=1/C19H21N5/c1-3-10-24-13-21-16-11-14(8-9-18(16)24)20-12-19-22-15-6-4-5-7-17(15)23(19)2/h4-9,11,13,20H,3,10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.412 g/mol  logS: -3.93746  SlogP: 4.8371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539611  Sterimol/B1: 2.43858  Sterimol/B2: 3.36235  Sterimol/B3: 4.27884
  Sterimol/B4: 5.37028  Sterimol/L: 19.6835 
 
 Surface and Volume Properties
  Accessible surface: 602.277  Positive charged surface: 410.08  Negative charged surface: 192.197  Volume: 324.75
  Hydrophobic surface: 507.955  Hydrophilic surface: 94.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00122432
ASINEX-ZINC00350219