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IBS-ZINC02426046

 MMsINC code: MMs01860139
Type: Neutral
Formula: C24H26N4O
SMILES:   O1CCCC1Cn1c2nc3c(nc2nc1-c1ccc(cc1)C(C)(C)C)cccc3
InChI:   InChI=1/C24H26N4O/c1-24(2,3)17-12-10-16(11-13-17)22-27-21-23(28(22)15-18-7-6-14-29-18)26-20-9-5-4-8-19(20)25-21/h4-5,8-13,18H,6-7,14-15H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.499 g/mol  logS: -8.87217  SlogP: 5.3894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417992  Sterimol/B1: 2.38161  Sterimol/B2: 4.8669  Sterimol/B3: 5.62826
  Sterimol/B4: 6.59653  Sterimol/L: 18.2058 
 
 Surface and Volume Properties
  Accessible surface: 665.618  Positive charged surface: 451.677  Negative charged surface: 213.941  Volume: 389
  Hydrophobic surface: 553.172  Hydrophilic surface: 112.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.