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IBS-ZINC01815909

 MMsINC code: MMs01776732
Type: Neutral
Formula: C23H25N3O4
SMILES:   O(C)c1ccccc1C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)NCCCO
InChI:   InChI=1/C23H25N3O4/c1-26-15-16(17-8-3-5-10-20(17)26)14-19(23(29)24-12-7-13-27)25-22(28)18-9-4-6-11-21(18)30-2/h3-6,8-11,14-15,27H,7,12-13H2,1-2H3,(H,24,29)(H,25,28)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.27637  SlogP: 2.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558207  Sterimol/B1: 3.15034  Sterimol/B2: 4.23235  Sterimol/B3: 6.01277
  Sterimol/B4: 9.93956  Sterimol/L: 17.6167 
 
 Surface and Volume Properties
  Accessible surface: 702.886  Positive charged surface: 476.081  Negative charged surface: 221.331  Volume: 396.125
  Hydrophobic surface: 572.524  Hydrophilic surface: 130.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.