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PUBCHEM-ZINC03688746

 MMsINC code: MMs03042735
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O1c2cc(ccc2OC1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCC[NH3+]
InChI:   InChI=1/C23H28N2O2/c1-23(2,3)16-8-9-19-18(13-16)17(6-4-5-11-24)22(25-19)15-7-10-20-21(12-15)27-14-26-20/h7-10,12-13,25H,4-6,11,14,24H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -6.15018  SlogP: 4.42567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806881  Sterimol/B1: 3.72503  Sterimol/B2: 3.98442  Sterimol/B3: 4.42946
  Sterimol/B4: 8.08126  Sterimol/L: 17.4959 
 
 Surface and Volume Properties
  Accessible surface: 676.414  Positive charged surface: 501.229  Negative charged surface: 169.965  Volume: 381.25
  Hydrophobic surface: 476.925  Hydrophilic surface: 199.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03042734
PUBCHEM-ZINC03688746