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ASINEX-ZINC01358088

 MMsINC code: MMs00245061
Type: Neutral
Formula: C21H28N4O
SMILES:   O=C(Nc1c(cccc1CC)CC)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C21H28N4O/c1-4-16-8-6-9-17(5-2)19(16)24-20(26)18-10-7-13-25(14-18)21-22-12-11-15(3)23-21/h6,8-9,11-12,18H,4-5,7,10,13-14H2,1-3H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.482 g/mol  logS: -4.78695  SlogP: 3.76486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167726  Sterimol/B1: 2.10752  Sterimol/B2: 2.50029  Sterimol/B3: 7.51877
  Sterimol/B4: 8.11907  Sterimol/L: 17.3834 
 
 Surface and Volume Properties
  Accessible surface: 640.856  Positive charged surface: 458.893  Negative charged surface: 181.963  Volume: 364.25
  Hydrophobic surface: 552.131  Hydrophilic surface: 88.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.