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PUBCHEM-ZINC03737801

 MMsINC code: MMs03064884
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O(C)c1cc(ccc1C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1)C(C)C
InChI:   InChI=1/C23H28N2O2/c1-5-27-16-7-9-20-19(13-16)17-10-11-24-22(23(17)25-20)18-8-6-15(14(2)3)12-21(18)26-4/h6-9,12-14,22,24-25H,5,10-11H2,1-4H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -5.42791  SlogP: 4.00297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779888  Sterimol/B1: 3.50322  Sterimol/B2: 4.13209  Sterimol/B3: 4.68013
  Sterimol/B4: 6.97006  Sterimol/L: 18.8851 
 
 Surface and Volume Properties
  Accessible surface: 685.464  Positive charged surface: 528.315  Negative charged surface: 151.461  Volume: 385
  Hydrophobic surface: 566.518  Hydrophilic surface: 118.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03064883
PUBCHEM-ZINC03737801