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NCID-ZINC01687292

 MMsINC code: MMs02320012
Type: Neutral
Formula: C24H30N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1ccccc1)c1cc(ccc1)C
InChI:   InChI=1/C24H30N2O3/c1-19-6-5-9-21(18-19)22(25-10-14-28-15-11-25)23(26-12-16-29-17-13-26)24(27)20-7-3-2-4-8-20/h2-9,18,22-23H,10-17H2,1H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -4.31035  SlogP: 3.04752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241247  Sterimol/B1: 2.12324  Sterimol/B2: 5.08302  Sterimol/B3: 6.95015
  Sterimol/B4: 7.10231  Sterimol/L: 12.7836 
 
 Surface and Volume Properties
  Accessible surface: 610.18  Positive charged surface: 473.34  Negative charged surface: 136.84  Volume: 392.375
  Hydrophobic surface: 571.46  Hydrophilic surface: 38.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02320013
NCID-ZINC01687292