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IBS-ZINC05573485

 MMsINC code: MMs01956500
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)NC(=O)C(CC)C)C1
InChI:   InChI=1/C21H25N3O4/c1-5-12(2)20(26)24-21-22-11-15-16(23-21)8-14(9-17(15)25)13-6-7-18(27-3)19(10-13)28-4/h6-7,10-12,14H,5,8-9H2,1-4H3,(H,22,23,24,26)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.346  SlogP: 3.39107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754427  Sterimol/B1: 3.1278  Sterimol/B2: 3.69594  Sterimol/B3: 5.80104
  Sterimol/B4: 6.60961  Sterimol/L: 21.1115 
 
 Surface and Volume Properties
  Accessible surface: 678.511  Positive charged surface: 512.315  Negative charged surface: 166.196  Volume: 368.5
  Hydrophobic surface: 510.494  Hydrophilic surface: 168.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.