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ENAMINE-ZINC06549248

 MMsINC code: MMs01670527
Type: Neutral
Formula: C24H26N2O3
SMILES:   O=C1N(CC(=O)c2ccc(cc2)C(CC)C)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C24H26N2O3/c1-3-16(2)17-10-12-19(13-11-17)21(27)15-26-22(28)24(25-23(26)29)14-6-8-18-7-4-5-9-20(18)24/h4-5,7,9-13,16H,3,6,8,14-15H2,1-2H3,(H,25,29)/t16-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -6.82208  SlogP: 4.47787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361895  Sterimol/B1: 3.86614  Sterimol/B2: 4.72451  Sterimol/B3: 5.00304
  Sterimol/B4: 5.06533  Sterimol/L: 20.0002 
 
 Surface and Volume Properties
  Accessible surface: 660.214  Positive charged surface: 402.807  Negative charged surface: 257.407  Volume: 385.625
  Hydrophobic surface: 511.474  Hydrophilic surface: 148.74
 
 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.