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IBS-ZINC06665470

 MMsINC code: MMs01964409
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1n(CCOC)c(C)c(C)c1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H26N4O3/c1-15-16(2)28(13-14-30-3)23(27-24(29)17-9-11-18(31-4)12-10-17)21(15)22-25-19-7-5-6-8-20(19)26-22/h5-12H,13-14H2,1-4H3,(H,25,26)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.7756  SlogP: 4.82194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080825  Sterimol/B1: 3.03479  Sterimol/B2: 4.07841  Sterimol/B3: 7.64143
  Sterimol/B4: 8.97169  Sterimol/L: 16.1481 
 
 Surface and Volume Properties
  Accessible surface: 721.002  Positive charged surface: 486.884  Negative charged surface: 234.117  Volume: 410.25
  Hydrophobic surface: 654.823  Hydrophilic surface: 66.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.