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PUBCHEM-ZINC06398207

 MMsINC code: MMs03707007
Type: Neutral
Formula: C21H28N2O3
SMILES:   OCC(NC(=O)Cc1cc2c(cc1)cccc2)C(=O)N(CCC)CCC
InChI:   InChI=1/C21H28N2O3/c1-3-11-23(12-4-2)21(26)19(15-24)22-20(25)14-16-9-10-17-7-5-6-8-18(17)13-16/h5-10,13,19,24H,3-4,11-12,14-15H2,1-2H3,(H,22,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.39236  SlogP: 2.50797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107277  Sterimol/B1: 2.50489  Sterimol/B2: 4.26333  Sterimol/B3: 4.73149
  Sterimol/B4: 8.5496  Sterimol/L: 18.1732 
 
 Surface and Volume Properties
  Accessible surface: 670.513  Positive charged surface: 441.944  Negative charged surface: 218.067  Volume: 366.25
  Hydrophobic surface: 526.894  Hydrophilic surface: 143.619
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.