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CHEMDIV-ZINC00642728

 MMsINC code: MMs00856289
Type: Neutral
Formula: C22H25NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C22H25NO3/c24-21(19-13-7-8-14-20(19)22(25)26)23(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2,(H,25,26)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -4.28454  SlogP: 4.6392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205986  Sterimol/B1: 2.81677  Sterimol/B2: 4.01633  Sterimol/B3: 4.02156
  Sterimol/B4: 9.78406  Sterimol/L: 13.944 
 
 Surface and Volume Properties
  Accessible surface: 576.082  Positive charged surface: 364.24  Negative charged surface: 211.841  Volume: 351
  Hydrophobic surface: 480.089  Hydrophilic surface: 95.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00856290
CHEMDIV-ZINC00642728