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IBS-ZINC01878378

 MMsINC code: MMs01779591
Type: Neutral
Formula: C23H24N2O4
SMILES:   O(CC(C)=C)c1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C23H24N2O4/c1-13(2)12-29-19-9-8-14(10-20(19)28-3)21-22-16(11-18(25-21)23(26)27)15-6-4-5-7-17(15)24-22/h4-10,18,21,24-25H,1,11-12H2,2-3H3,(H,26,27)/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.12975  SlogP: 3.91517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183801  Sterimol/B1: 2.10525  Sterimol/B2: 6.5121  Sterimol/B3: 6.59662
  Sterimol/B4: 8.58172  Sterimol/L: 16.837 
 
 Surface and Volume Properties
  Accessible surface: 682.117  Positive charged surface: 443.075  Negative charged surface: 233.462  Volume: 379.5
  Hydrophobic surface: 510.793  Hydrophilic surface: 171.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.