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ASINEX-ZINC05147945

 MMsINC code: MMs00441257
Type: Neutral
Formula: C23H26N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)N1CCN(CC1)CC)C
InChI:   InChI=1/C23H26N6O2/c1-3-27-11-13-28(14-12-27)22-24-20-19(21(30)25-23(31)26(20)2)29(22)15-17-9-6-8-16-7-4-5-10-18(16)17/h4-10H,3,11-15H2,1-2H3,(H,25,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.501 g/mol  logS: -5.34319  SlogP: 2.7925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150894  Sterimol/B1: 3.04507  Sterimol/B2: 4.54952  Sterimol/B3: 5.10824
  Sterimol/B4: 8.52031  Sterimol/L: 15.7122 
 
 Surface and Volume Properties
  Accessible surface: 639.813  Positive charged surface: 451.112  Negative charged surface: 179.851  Volume: 400
  Hydrophobic surface: 474.229  Hydrophilic surface: 165.584
 
 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


MMs00441258
ASINEX-ZINC05147945