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ASINEX-ZINC04412555

 MMsINC code: MMs00333865
Type: Neutral
Formula: C21H24N4O3
SMILES:   o1nc(nc1CN1CCN(CC1)c1ccccc1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H24N4O3/c1-26-18-9-8-16(14-19(18)27-2)21-22-20(28-23-21)15-24-10-12-25(13-11-24)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -5.02653  SlogP: 3.3424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749579  Sterimol/B1: 2.52219  Sterimol/B2: 3.00953  Sterimol/B3: 5.70358
  Sterimol/B4: 7.91258  Sterimol/L: 18.8332 
 
 Surface and Volume Properties
  Accessible surface: 678.504  Positive charged surface: 492.324  Negative charged surface: 186.18  Volume: 367.375
  Hydrophobic surface: 594.737  Hydrophilic surface: 83.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00333866
ASINEX-ZINC04412555