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ENAMINE-ZINC05935661

 MMsINC code: MMs01645638
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(CC(=O)N(C)C1CCCCC1)c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C22H26N2O3/c1-24(19-10-6-3-7-11-19)21(25)16-27-20-14-12-18(13-15-20)23-22(26)17-8-4-2-5-9-17/h2,4-5,8-9,12-15,19H,3,6-7,10-11,16H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.94297  SlogP: 4.1088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214849  Sterimol/B1: 2.85218  Sterimol/B2: 3.08894  Sterimol/B3: 4.04244
  Sterimol/B4: 6.39513  Sterimol/L: 22.7491 
 
 Surface and Volume Properties
  Accessible surface: 672.599  Positive charged surface: 438.818  Negative charged surface: 233.781  Volume: 366.5
  Hydrophobic surface: 595.156  Hydrophilic surface: 77.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.