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IBS-ZINC02256144

 MMsINC code: MMs01816431
Type: Neutral
Formula: C23H27N5O2
SMILES:   O1CCCC1CN1C(=Nc2n(c3nc4c(nc3c2C1=O)cccc4)CCC(C)C)C
InChI:   InChI=1/C23H27N5O2/c1-14(2)10-11-27-21-19(20-22(27)26-18-9-5-4-8-17(18)25-20)23(29)28(15(3)24-21)13-16-7-6-12-30-16/h4-5,8-9,14,16H,6-7,10-13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -5.82005  SlogP: 4.5817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550842  Sterimol/B1: 2.96229  Sterimol/B2: 4.26335  Sterimol/B3: 4.79769
  Sterimol/B4: 9.93946  Sterimol/L: 16.9157 
 
 Surface and Volume Properties
  Accessible surface: 690.998  Positive charged surface: 480.598  Negative charged surface: 210.401  Volume: 394.125
  Hydrophobic surface: 571.419  Hydrophilic surface: 119.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.