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PUBCHEM-ZINC03736592

 MMsINC code: MMs03064036
Type: Ionized
Formula: C21H25N2O+
SMILES:   O(C)c1ccc(cc1C)C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C21H24N2O/c1-12-9-14(3)19-16-7-8-22-20(21(16)23-17(19)10-12)15-5-6-18(24-4)13(2)11-15/h5-6,9-11,20,22-23H,7-8H2,1-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -4.65427  SlogP: 3.40613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10998  Sterimol/B1: 2.09986  Sterimol/B2: 3.57969  Sterimol/B3: 4.84512
  Sterimol/B4: 9.43142  Sterimol/L: 15.4477 
 
 Surface and Volume Properties
  Accessible surface: 602.896  Positive charged surface: 444.801  Negative charged surface: 152.947  Volume: 338.25
  Hydrophobic surface: 544.065  Hydrophilic surface: 58.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03064035
PUBCHEM-ZINC03736592