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IBS-ZINC06759649

 MMsINC code: MMs01969956
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O\1c2c(C(=O)/C/1=C\c1ccc(OC)cc1)c(cc(O)c2C[NH+]1CCN(CC1)CCO)
C
InChI:   InChI=1/C24H28N2O5/c1-16-13-20(28)19(15-26-9-7-25(8-10-26)11-12-27)24-22(16)23(29)21(31-24)14-17-3-5-18(30-2)6-4-17/h3-6,13-14,27-28H,7-12,15H2,1-2H3/p+1/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.40209  SlogP: 1.28462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101071  Sterimol/B1: 2.16978  Sterimol/B2: 3.71116  Sterimol/B3: 4.55277
  Sterimol/B4: 12.9931  Sterimol/L: 16.2633 
 
 Surface and Volume Properties
  Accessible surface: 730.921  Positive charged surface: 555.282  Negative charged surface: 175.639  Volume: 415
  Hydrophobic surface: 600.129  Hydrophilic surface: 130.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01969955
IBS-ZINC06759649