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CHEMDIV-ZINC06749318

 MMsINC code: MMs01011959
Type: Neutral
Formula: C22H23NO2
SMILES:   O=C1C(\C(=N/CCCc2ccccc2)\C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H23NO2/c1-15(2)17-10-12-18(13-11-17)19-20(22(25)21(19)24)23-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,15,19H,6,9,14H2,1-2H3/b23-20+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -6.06763  SlogP: 4.11917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978774  Sterimol/B1: 3.30737  Sterimol/B2: 3.61953  Sterimol/B3: 4.55011
  Sterimol/B4: 8.80221  Sterimol/L: 15.0978 
 
 Surface and Volume Properties
  Accessible surface: 620.018  Positive charged surface: 343.098  Negative charged surface: 264.876  Volume: 346.125
  Hydrophobic surface: 462.506  Hydrophilic surface: 157.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01011960
CHEMDIV-ZINC06749318