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PUBCHEM-ZINC03737812

 MMsINC code: MMs03064894
Type: Ionized
Formula: C28H31N2O2+
SMILES:   O(C)c1cc(ccc1C1[NH2+]CCc2c1[nH]c1c2cc(OCc2ccccc2)cc1)C(C)C
InChI:   InChI=1/C28H30N2O2/c1-18(2)20-9-11-23(26(15-20)31-3)27-28-22(13-14-29-27)24-16-21(10-12-25(24)30-28)32-17-19-7-5-4-6-8-19/h4-12,15-16,18,27,29-30H,13-14,17H2,1-3H3/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.568 g/mol  logS: -6.8686  SlogP: 5.44967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581115  Sterimol/B1: 2.15326  Sterimol/B2: 3.139  Sterimol/B3: 5.89863
  Sterimol/B4: 8.00841  Sterimol/L: 21.5159 
 
 Surface and Volume Properties
  Accessible surface: 781.766  Positive charged surface: 558.075  Negative charged surface: 217.922  Volume: 446.5
  Hydrophobic surface: 683.596  Hydrophilic surface: 98.17
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03064893
PUBCHEM-ZINC03737812