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PUBCHEM-ZINC03757341

 MMsINC code: MMs03071902
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(CC)C)-c1ccc(cc1)CC
InChI:   InChI=1/C22H23NO2/c1-4-14(3)17-10-11-20-18(12-17)19(22(24)25)13-21(23-20)16-8-6-15(5-2)7-9-16/h6-14H,4-5H2,1-3H3,(H,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -7.34672  SlogP: 5.67587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308017  Sterimol/B1: 2.42694  Sterimol/B2: 3.32897  Sterimol/B3: 4.86406
  Sterimol/B4: 7.33605  Sterimol/L: 19.2067 
 
 Surface and Volume Properties
  Accessible surface: 618.371  Positive charged surface: 377.053  Negative charged surface: 230.961  Volume: 340.625
  Hydrophobic surface: 445.542  Hydrophilic surface: 172.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03071903
PUBCHEM-ZINC03757341