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IBS-ZINC01786267

 MMsINC code: MMs01774796
Type: Ionized
Formula: C23H27N2O4+
SMILES:   O(CCC)c1ccc(cc1OC)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C23H26N2O4/c1-4-11-29-19-10-9-14(12-20(19)27-2)21-22-16(13-18(25-21)23(26)28-3)15-7-5-6-8-17(15)24-22/h5-10,12,18,21,24-25H,4,11,13H2,1-3H3/p+1/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.53349  SlogP: 2.81127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154964  Sterimol/B1: 2.374  Sterimol/B2: 6.84456  Sterimol/B3: 7.19896
  Sterimol/B4: 7.92436  Sterimol/L: 17.9874 
 
 Surface and Volume Properties
  Accessible surface: 714.376  Positive charged surface: 530.701  Negative charged surface: 178.946  Volume: 392
  Hydrophobic surface: 608.217  Hydrophilic surface: 106.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01774795
IBS-ZINC01786267