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IFLAB-ZINC02456893

 MMsINC code: MMs01990038
Type: Neutral
Formula: C26H32N2O3
SMILES:   OC(=O)c1cc(ccc1)C(=O)N1CCN(CC1)C(C)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C26H32N2O3/c1-19(20-10-12-22(13-11-20)21-6-3-2-4-7-21)27-14-16-28(17-15-27)25(29)23-8-5-9-24(18-23)26(30)31/h5,8-13,18-19,21H,2-4,6-7,14-17H2,1H3,(H,30,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -6.48424  SlogP: 5.047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630665  Sterimol/B1: 2.19967  Sterimol/B2: 3.94555  Sterimol/B3: 5.02149
  Sterimol/B4: 7.91067  Sterimol/L: 20.6115 
 
 Surface and Volume Properties
  Accessible surface: 724.657  Positive charged surface: 501.339  Negative charged surface: 223.318  Volume: 422.875
  Hydrophobic surface: 576.848  Hydrophilic surface: 147.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.