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IBS-ZINC05353415

 MMsINC code: MMs01944179
Type: Neutral
Formula: C22H21N3O4
SMILES:   O1CCOc2c1cc(N1C(=O)C(NCCc3c4c([nH]c3)cccc4)CC1=O)cc2
InChI:   InChI=1/C22H21N3O4/c26-21-12-18(23-8-7-14-13-24-17-4-2-1-3-16(14)17)22(27)25(21)15-5-6-19-20(11-15)29-10-9-28-19/h1-6,11,13,18,23-24H,7-10,12H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.03486  SlogP: 2.40327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472013  Sterimol/B1: 3.84917  Sterimol/B2: 4.18502  Sterimol/B3: 4.40442
  Sterimol/B4: 5.85226  Sterimol/L: 20.4926 
 
 Surface and Volume Properties
  Accessible surface: 667.646  Positive charged surface: 433.563  Negative charged surface: 229.4  Volume: 365.125
  Hydrophobic surface: 518.992  Hydrophilic surface: 148.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.