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PUBCHEM-ZINC00627561

 MMsINC code: MMs02715566
Type: Neutral
Formula: C25H24N2O4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccccc1C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C25H24N2O4/c28-23(18-11-3-4-12-19(18)25(30)31)27-22-14-6-5-13-20(22)24(29)26-21-15-7-9-16-8-1-2-10-17(16)21/h1-2,5-10,13-15,18-19H,3-4,11-12H2,(H,26,29)(H,27,28)(H,30,31)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.52646  SlogP: 4.9216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814557  Sterimol/B1: 3.90565  Sterimol/B2: 4.9621  Sterimol/B3: 5.74676
  Sterimol/B4: 6.68373  Sterimol/L: 18.116 
 
 Surface and Volume Properties
  Accessible surface: 674.137  Positive charged surface: 400.357  Negative charged surface: 263.422  Volume: 393.125
  Hydrophobic surface: 562.715  Hydrophilic surface: 111.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02715567
PUBCHEM-ZINC00627561