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PUBCHEM-ZINC07009167

 MMsINC code: MMs03909616
Type: Ionized
Formula: C20H26NO+
SMILES:   OC1CC([NH2+]C(C1C(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-14(2)19-18(22)13-17(15-9-5-3-6-10-15)21-20(19)16-11-7-4-8-12-16/h3-12,14,17-22H,13H2,1-2H3/p+1/t17-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.434 g/mol  logS: -4.45094  SlogP: 3.2602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182105  Sterimol/B1: 2.60152  Sterimol/B2: 3.26782  Sterimol/B3: 4.9763
  Sterimol/B4: 7.95056  Sterimol/L: 13.9301 
 
 Surface and Volume Properties
  Accessible surface: 564.769  Positive charged surface: 367.519  Negative charged surface: 197.25  Volume: 324
  Hydrophobic surface: 487.184  Hydrophilic surface: 77.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03909615
PUBCHEM-ZINC07009167