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ENAMINE-ZINC03396368

 MMsINC code: MMs01417213
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C23H28N2O3/c1-3-25(4-2)19-14-12-18(13-15-19)23(27)28-16-22(26)24-21-11-7-9-17-8-5-6-10-20(17)21/h5-6,8,10,12-15,21H,3-4,7,9,11,16H2,1-2H3,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.18977  SlogP: 3.97887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594017  Sterimol/B1: 2.14332  Sterimol/B2: 4.13187  Sterimol/B3: 5.46685
  Sterimol/B4: 6.42946  Sterimol/L: 19.807 
 
 Surface and Volume Properties
  Accessible surface: 704.167  Positive charged surface: 463.685  Negative charged surface: 240.482  Volume: 384.625
  Hydrophobic surface: 567.641  Hydrophilic surface: 136.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.