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PUBCHEM-ZINC03688744

 MMsINC code: MMs03042733
Type: Ionized
Formula: C27H33N2O+
SMILES:   O(C)c1cc2c(cc1-c1[nH]c3c(cc(cc3)C(C)(C)C)c1CCCC[NH3+])cccc2
InChI:   InChI=1/C27H32N2O/c1-27(2,3)20-12-13-24-22(17-20)21(11-7-8-14-28)26(29-24)23-15-18-9-5-6-10-19(18)16-25(23)30-4/h5-6,9-10,12-13,15-17,29H,7-8,11,14,28H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.574 g/mol  logS: -8.12334  SlogP: 5.85877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152054  Sterimol/B1: 3.82885  Sterimol/B2: 4.18925  Sterimol/B3: 6.54317
  Sterimol/B4: 9.49309  Sterimol/L: 18.6433 
 
 Surface and Volume Properties
  Accessible surface: 753.371  Positive charged surface: 550.708  Negative charged surface: 186.969  Volume: 433.625
  Hydrophobic surface: 606.699  Hydrophilic surface: 146.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042732
PUBCHEM-ZINC03688744