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NCID-ZINC01665813

 MMsINC code: MMs02301972
Type: Neutral
Formula: C24H30N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C24H30N2O3/c1-19-7-9-21(10-8-19)24(27)23(26-13-17-29-18-14-26)22(20-5-3-2-4-6-20)25-11-15-28-16-12-25/h2-10,22-23H,11-18H2,1H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.653 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: 0.177643  Sterimol/B1: 2.78792  Sterimol/B2: 5.27764  Sterimol/B3: 5.67695
  Sterimol/B4: 6.73785  Sterimol/L: 14.2872 
 
 Surface and Volume Properties
  Accessible surface: 613.263  Positive charged surface: 472.579  Negative charged surface: 140.685  Volume: 392.5
  Hydrophobic surface: 574.756  Hydrophilic surface: 38.507
 
 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


MMs02301973
NCID-ZINC01665813