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PUBCHEM-ZINC00656480

 MMsINC code: MMs02721650
Type: Neutral
Formula: C26H34N2O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)Cc1ccccc1)C)Cc1ccccc1
InChI:   InChI=1/C26H34N2O2/c1-25(2)16-22(28-24(30)15-21-12-8-5-9-13-21)17-26(3,18-25)19-27-23(29)14-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3,(H,27,29)(H,28,30)/t22-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.57 g/mol  logS: -5.85888  SlogP: 4.28914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635339  Sterimol/B1: 2.65303  Sterimol/B2: 3.31633  Sterimol/B3: 4.97572
  Sterimol/B4: 8.69571  Sterimol/L: 21.6788 
 
 Surface and Volume Properties
  Accessible surface: 744.999  Positive charged surface: 494.891  Negative charged surface: 250.107  Volume: 430.125
  Hydrophobic surface: 633.639  Hydrophilic surface: 111.36
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.