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PUBCHEM-ZINC02018734

 MMsINC code: MMs02854339
Type: Ionized
Formula: C21H30NO2+
SMILES:   O(CC[NH+](C)C)c1ccc(cc1)C(C(C)c1ccc(OC)cc1)C
InChI:   InChI=1/C21H29NO2/c1-16(18-6-10-20(23-5)11-7-18)17(2)19-8-12-21(13-9-19)24-15-14-22(3)4/h6-13,16-17H,14-15H2,1-5H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.476 g/mol  logS: -4.88088  SlogP: 3.1257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854673  Sterimol/B1: 3.29517  Sterimol/B2: 3.66721  Sterimol/B3: 4.43012
  Sterimol/B4: 9.49429  Sterimol/L: 15.8678 
 
 Surface and Volume Properties
  Accessible surface: 652.258  Positive charged surface: 527.409  Negative charged surface: 124.85  Volume: 365
  Hydrophobic surface: 552.598  Hydrophilic surface: 99.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02854338
PUBCHEM-ZINC02018734