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PUBCHEM-ZINC03738573

 MMsINC code: MMs03065414
Type: Ionized
Formula: C19H21N2O2+
SMILES:   O(C)c1cc(ccc1O)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C19H20N2O2/c1-11-3-5-15-14(9-11)13-7-8-20-18(19(13)21-15)12-4-6-16(22)17(10-12)23-2/h3-6,9-10,18,20-22H,7-8H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.389 g/mol  logS: -3.65793  SlogP: 2.49489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982024  Sterimol/B1: 3.75956  Sterimol/B2: 3.92132  Sterimol/B3: 4.63398
  Sterimol/B4: 6.62694  Sterimol/L: 16.5098 
 
 Surface and Volume Properties
  Accessible surface: 571.302  Positive charged surface: 414.775  Negative charged surface: 150.643  Volume: 308.625
  Hydrophobic surface: 469.376  Hydrophilic surface: 101.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03065413
PUBCHEM-ZINC03738573