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PUBCHEM-ZINC03736640

 MMsINC code: MMs03064074
Type: Ionized
Formula: C21H25N2O2+
SMILES:   O(C)c1c(cc(cc1C)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1)C
InChI:   InChI=1/C21H24N2O2/c1-12-9-14(10-13(2)21(12)25-4)19-20-16(7-8-22-19)17-11-15(24-3)5-6-18(17)23-20/h5-6,9-11,19,22-23H,7-8H2,1-4H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -3.91728  SlogP: 3.10631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105606  Sterimol/B1: 2.19584  Sterimol/B2: 4.97453  Sterimol/B3: 5.76205
  Sterimol/B4: 6.46607  Sterimol/L: 17.2306 
 
 Surface and Volume Properties
  Accessible surface: 618.596  Positive charged surface: 472.918  Negative charged surface: 139.987  Volume: 346.125
  Hydrophobic surface: 548.027  Hydrophilic surface: 70.569
 
 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:


MMs03064073
PUBCHEM-ZINC03736640