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ENAMINE-ZINC05673403

 MMsINC code: MMs01631640
Type: Neutral
Formula: C20H24N2O3
SMILES:   O=C1N(CCC(=O)Nc2ccccc2C(C)C)C(=O)C2C1CC=CC2
InChI:   InChI=1/C20H24N2O3/c1-13(2)14-7-5-6-10-17(14)21-18(23)11-12-22-19(24)15-8-3-4-9-16(15)20(22)25/h3-7,10,13,15-16H,8-9,11-12H2,1-2H3,(H,21,23)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -3.19399  SlogP: 3.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519462  Sterimol/B1: 2.33874  Sterimol/B2: 2.85325  Sterimol/B3: 5.46698
  Sterimol/B4: 7.20083  Sterimol/L: 17.8718 
 
 Surface and Volume Properties
  Accessible surface: 616.405  Positive charged surface: 395.394  Negative charged surface: 221.011  Volume: 336.125
  Hydrophobic surface: 446.374  Hydrophilic surface: 170.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.