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PUBCHEM-ZINC03738573

 MMsINC code: MMs03065413
Type: Neutral
Formula: C19H20N2O2
SMILES:   O(C)c1cc(ccc1O)C1NCCc2c1[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/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -3.68232  SlogP: 3.52109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132451  Sterimol/B1: 3.58062  Sterimol/B2: 4.17244  Sterimol/B3: 4.36747
  Sterimol/B4: 7.05934  Sterimol/L: 15.0233 
 
 Surface and Volume Properties
  Accessible surface: 561.77  Positive charged surface: 390.998  Negative charged surface: 165.144  Volume: 303.25
  Hydrophobic surface: 473.113  Hydrophilic surface: 88.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03065414
PUBCHEM-ZINC03738573