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IBS-ZINC01321469

 MMsINC code: MMs01767177
Type: Neutral
Formula: C27H31NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(CC(=O)NCCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C27H31NO2/c1-20(2)30-25-15-13-24(14-16-25)26(23-11-9-21(3)10-12-23)19-27(29)28-18-17-22-7-5-4-6-8-22/h4-16,20,26H,17-19H2,1-3H3,(H,28,29)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.55 g/mol  logS: -6.12495  SlogP: 5.66309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501347  Sterimol/B1: 2.03848  Sterimol/B2: 3.97691  Sterimol/B3: 4.09286
  Sterimol/B4: 10.5788  Sterimol/L: 22.0819 
 
 Surface and Volume Properties
  Accessible surface: 756.821  Positive charged surface: 489.168  Negative charged surface: 267.653  Volume: 427.75
  Hydrophobic surface: 675.217  Hydrophilic surface: 81.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.