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PUBCHEM-ZINC03757322

 MMsINC code: MMs03071880
Type: Neutral
Formula: C20H25NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(CC)C)C1CCCCC1
InChI:   InChI=1/C20H25NO2/c1-3-13(2)15-9-10-18-16(11-15)17(20(22)23)12-19(21-18)14-7-5-4-6-8-14/h9-14H,3-8H2,1-2H3,(H,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -6.12295  SlogP: 5.4942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548739  Sterimol/B1: 2.63364  Sterimol/B2: 4.50698  Sterimol/B3: 4.76937
  Sterimol/B4: 5.92305  Sterimol/L: 17.4119 
 
 Surface and Volume Properties
  Accessible surface: 584.183  Positive charged surface: 403.995  Negative charged surface: 174.493  Volume: 321.25
  Hydrophobic surface: 438.908  Hydrophilic surface: 145.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03071881
PUBCHEM-ZINC03757322