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CHEMDIV-ZINC04672407

 MMsINC code: MMs00941173
Type: Neutral
Formula: C27H38N2O2
SMILES:   O=C1N(CC(=O)N(CCC=2CCCCC=2)C1c1ccc(cc1)C)C1CCCC(C)C1C
InChI:   InChI=1/C27H38N2O2/c1-19-12-14-23(15-13-19)26-27(31)29(24-11-7-8-20(2)21(24)3)18-25(30)28(26)17-16-22-9-5-4-6-10-22/h9,12-15,20-21,24,26H,4-8,10-11,16-18H2,1-3H3/t20-,21-,24+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -6.26984  SlogP: 5.51762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08194  Sterimol/B1: 2.07475  Sterimol/B2: 3.01157  Sterimol/B3: 4.65729
  Sterimol/B4: 11.1171  Sterimol/L: 18.7975 
 
 Surface and Volume Properties
  Accessible surface: 720.1  Positive charged surface: 511.057  Negative charged surface: 209.042  Volume: 443.5
  Hydrophobic surface: 621.457  Hydrophilic surface: 98.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.