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CHEMDIV-ZINC00072008

 MMsINC code: MMs00830696
Type: Neutral
Formula: C22H22N2O2
SMILES:   O=C1CC(CC(=O)C1C(c1c2c([nH]c1)cccc2)c1ncccc1)(C)C
InChI:   InChI=1/C22H22N2O2/c1-22(2)11-18(25)21(19(26)12-22)20(17-9-5-6-10-23-17)15-13-24-16-8-4-3-7-14(15)16/h3-10,13,20-21,24H,11-12H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -3.81112  SlogP: 4.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247788  Sterimol/B1: 3.02956  Sterimol/B2: 3.31033  Sterimol/B3: 5.27251
  Sterimol/B4: 9.25801  Sterimol/L: 13.2093 
 
 Surface and Volume Properties
  Accessible surface: 574.932  Positive charged surface: 345.372  Negative charged surface: 226.812  Volume: 342
  Hydrophobic surface: 445.763  Hydrophilic surface: 129.169
 
 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


MMs00830697
CHEMDIV-ZINC00072008