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CHEMDIV-ZINC04570841

 MMsINC code: MMs00938011
Type: Neutral
Formula: C22H34N2O
SMILES:   O=C(NC1CCCCC1)C(N1CC(CC(C1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C22H34N2O/c1-16-9-11-19(12-10-16)21(24-14-17(2)13-18(3)15-24)22(25)23-20-7-5-4-6-8-20/h9-12,17-18,20-21H,4-8,13-15H2,1-3H3,(H,23,25)/t17-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.527 g/mol  logS: -4.53165  SlogP: 4.55842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100198  Sterimol/B1: 2.10407  Sterimol/B2: 3.16689  Sterimol/B3: 4.21914
  Sterimol/B4: 12.305  Sterimol/L: 14.807 
 
 Surface and Volume Properties
  Accessible surface: 637.431  Positive charged surface: 475.013  Negative charged surface: 162.418  Volume: 369.75
  Hydrophobic surface: 577.866  Hydrophilic surface: 59.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00938012
CHEMDIV-ZINC04570841