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PUBCHEM-ZINC03689254

 MMsINC code: MMs03042981
Type: Ionized
Formula: C27H34N3O+
SMILES:   O(C)c1c2nc(ccc2c(cc1)-c1[nH]c2c(cccc2C(CC)C)c1CCCC[NH3+])C
InChI:   InChI=1/C27H33N3O/c1-5-17(2)19-10-8-11-21-20(9-6-7-16-28)26(30-25(19)21)22-14-15-24(31-4)27-23(22)13-12-18(3)29-27/h8,10-15,17,30H,5-7,9,16,28H2,1-4H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.589 g/mol  logS: -6.83394  SlogP: 5.77819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227152  Sterimol/B1: 4.79172  Sterimol/B2: 5.12952  Sterimol/B3: 5.33
  Sterimol/B4: 9.65145  Sterimol/L: 15.0033 
 
 Surface and Volume Properties
  Accessible surface: 775.845  Positive charged surface: 592.75  Negative charged surface: 176.721  Volume: 444.5
  Hydrophobic surface: 623.501  Hydrophilic surface: 152.344
 
 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: 1
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Parent related molecule:


MMs03042980
PUBCHEM-ZINC03689254