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IBS-ZINC02313913

 MMsINC code: MMs01830127
Type: Ionized
Formula: C23H30N3O3+
SMILES:   O(C)c1cc(N2CC[NH+](CC2C)CC(O)c2c3cc(OC)ccc3[nH]c2)ccc1
InChI:   InChI=1/C23H29N3O3/c1-16-14-25(9-10-26(16)17-5-4-6-18(11-17)28-2)15-23(27)21-13-24-22-8-7-19(29-3)12-20(21)22/h4-8,11-13,16,23-24,27H,9-10,14-15H2,1-3H3/p+1/t16-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -3.61786  SlogP: 2.1076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370156  Sterimol/B1: 2.13718  Sterimol/B2: 3.59358  Sterimol/B3: 5.43806
  Sterimol/B4: 7.62356  Sterimol/L: 20.7843 
 
 Surface and Volume Properties
  Accessible surface: 711.16  Positive charged surface: 538.602  Negative charged surface: 167.428  Volume: 403.375
  Hydrophobic surface: 577.941  Hydrophilic surface: 133.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01830126
IBS-ZINC02313913