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ASINEX-ZINC04957409

 MMsINC code: MMs00413314
Type: Neutral
Formula: C19H24N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCc1ccccc1)N1CCNCC1)C
InChI:   InChI=1/C19H24N6O2/c1-22-16-15(17(26)23(2)19(22)27)25(11-8-14-6-4-3-5-7-14)18(21-16)24-12-9-20-10-13-24/h3-7,20H,8-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -2.96263  SlogP: 1.44357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812652  Sterimol/B1: 3.033  Sterimol/B2: 4.16975  Sterimol/B3: 5.78359
  Sterimol/B4: 7.52961  Sterimol/L: 14.9575 
 
 Surface and Volume Properties
  Accessible surface: 618.894  Positive charged surface: 478.077  Negative charged surface: 140.817  Volume: 355.75
  Hydrophobic surface: 501.471  Hydrophilic surface: 117.423
 
 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


MMs00413315
ASINEX-ZINC04957409