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AURORAFEINCHEMIE-ZINC04657040

 MMsINC code: MMs00470163
Type: Neutral
Formula: C28H38N2O2
SMILES:   O=C(NC1CCCCC1NC(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C28H38N2O2/c1-27(2,3)21-15-11-19(12-16-21)25(31)29-23-9-7-8-10-24(23)30-26(32)20-13-17-22(18-14-20)28(4,5)6/h11-18,23-24H,7-10H2,1-6H3,(H,29,31)(H,30,32)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.624 g/mol  logS: -8.46656  SlogP: 5.7526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088027  Sterimol/B1: 2.3746  Sterimol/B2: 3.28926  Sterimol/B3: 4.72836
  Sterimol/B4: 12.3599  Sterimol/L: 17.8717 
 
 Surface and Volume Properties
  Accessible surface: 782.503  Positive charged surface: 509.697  Negative charged surface: 272.806  Volume: 464
  Hydrophobic surface: 620.128  Hydrophilic surface: 162.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.