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IBS-ZINC02249060

 MMsINC code: MMs01814888
Type: Neutral
Formula: C22H23N5O
SMILES:   O=C(NC(CC)C)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3
InChI:   InChI=1/C22H23N5O/c1-3-14(2)24-22(28)18-19-21(26-17-12-8-7-11-16(17)25-19)27(20(18)23)13-15-9-5-4-6-10-15/h4-12,14H,3,13,23H2,1-2H3,(H,24,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.46 g/mol  logS: -5.34877  SlogP: 4.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16243  Sterimol/B1: 2.82195  Sterimol/B2: 5.72264  Sterimol/B3: 6.37962
  Sterimol/B4: 8.01082  Sterimol/L: 13.8047 
 
 Surface and Volume Properties
  Accessible surface: 648.693  Positive charged surface: 399.118  Negative charged surface: 249.575  Volume: 368.625
  Hydrophobic surface: 500.014  Hydrophilic surface: 148.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.