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IBS-ZINC06623813

 MMsINC code: MMs01957713
Type: Neutral
Formula: C24H31N3O3
SMILES:   O(C)c1ccccc1CNC(=O)C(NC(=O)C1NCc2c(C1)cccc2)CC(C)C
InChI:   InChI=1/C24H31N3O3/c1-16(2)12-21(23(28)26-15-19-10-6-7-11-22(19)30-3)27-24(29)20-13-17-8-4-5-9-18(17)14-25-20/h4-11,16,20-21,25H,12-15H2,1-3H3,(H,26,28)(H,27,29)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -5.03209  SlogP: 3.08957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881046  Sterimol/B1: 2.26834  Sterimol/B2: 3.98386  Sterimol/B3: 6.67662
  Sterimol/B4: 6.78294  Sterimol/L: 20.8262 
 
 Surface and Volume Properties
  Accessible surface: 735.069  Positive charged surface: 504.108  Negative charged surface: 230.961  Volume: 412.25
  Hydrophobic surface: 602.194  Hydrophilic surface: 132.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.