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ENAMINE-ZINC04507875

MMsINC code: MMs01544271

Type: Neutral
Formula: C22H26N2O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(OC(=O)c2cccc(C)c2C)C)cc1
InChI:   InChI=1/C22H26N2O4/c1-15-5-4-6-20(16(15)2)22(26)28-17(3)21(25)23-18-7-9-19(10-8-18)24-11-13-27-14-12-24/h4-10,17H,11-14H2,1-3H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=186.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.25698  SlogP: 3.32404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343995  Sterimol/B1: 2.90826  Sterimol/B2: 4.65993  Sterimol/B3: 4.78182
  Sterimol/B4: 4.92045  Sterimol/L: 21.2984 
 
 Surface and Volume Properties
  Accessible surface: 674.741  Positive charged surface: 455.195  Negative charged surface: 219.547  Volume: 377.5
  Hydrophobic surface: 571.117  Hydrophilic surface: 103.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.