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IBS-ZINC04116427

 MMsINC code: MMs01881104
Type: Neutral
Formula: C25H28N2O4
SMILES:   O1CCN(CC1)CC(O)Cn1cc(c2c1cccc2)\C=C\C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C25H28N2O4/c1-30-22-9-6-19(7-10-22)25(29)11-8-20-16-27(24-5-3-2-4-23(20)24)18-21(28)17-26-12-14-31-15-13-26/h2-11,16,21,28H,12-15,17-18H2,1H3/b11-8+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.18463  SlogP: 3.5055  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0408567  Sterimol/B1: 2.26946  Sterimol/B2: 3.29167  Sterimol/B3: 4.46329
  Sterimol/B4: 11.6757  Sterimol/L: 18.7731 
 
 Surface and Volume Properties
  Accessible surface: 740.828  Positive charged surface: 494.002  Negative charged surface: 240.98  Volume: 416.5
  Hydrophobic surface: 635.973  Hydrophilic surface: 104.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01881105
IBS-ZINC04116427