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IBS-ZINC06624449

 MMsINC code: MMs01958530
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C(C(=O)NCCOC)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1
InChI:   InChI=1/C24H21N3O4/c1-14(23(28)26-11-12-30-2)31-15-7-8-20-19(13-15)17-9-10-25-21-16-5-3-4-6-18(16)24(29)27(20)22(17)21/h3-10,13-14H,11-12H2,1-2H3,(H,26,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.75502  SlogP: 3.3883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269324  Sterimol/B1: 2.05198  Sterimol/B2: 5.25672  Sterimol/B3: 5.51225
  Sterimol/B4: 5.63586  Sterimol/L: 21.6481 
 
 Surface and Volume Properties
  Accessible surface: 693.656  Positive charged surface: 452.013  Negative charged surface: 226.191  Volume: 385.375
  Hydrophobic surface: 569.486  Hydrophilic surface: 124.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.