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IBS-ZINC05244872

 MMsINC code: MMs01933647
Type: Neutral
Formula: C20H23N3O3
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)C2NCc3c(C2)cccc3)C)cc1
InChI:   InChI=1/C20H23N3O3/c1-13(19(24)23-16-7-9-17(26-2)10-8-16)22-20(25)18-11-14-5-3-4-6-15(14)12-21-18/h3-10,13,18,21H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t13-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.85584  SlogP: 2.11927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580764  Sterimol/B1: 2.12839  Sterimol/B2: 4.23016  Sterimol/B3: 4.32519
  Sterimol/B4: 7.59323  Sterimol/L: 19.9603 
 
 Surface and Volume Properties
  Accessible surface: 643.135  Positive charged surface: 425.018  Negative charged surface: 218.116  Volume: 343.625
  Hydrophobic surface: 512.031  Hydrophilic surface: 131.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.