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PUBCHEM-ZINC03762912

 MMsINC code: MMs03074088
Type: Neutral
Formula: C23H24N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1cc(ccc1)C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C23H24N2O2/c1-16-6-4-8-18(12-16)22(25-11-5-9-19(15-25)23(26)27)20-13-17-7-2-3-10-21(17)24-14-20/h2-4,6-8,10,12-14,19,22H,5,9,11,15H2,1H3,(H,26,27)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.39139  SlogP: 4.52472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176338  Sterimol/B1: 2.2824  Sterimol/B2: 2.61599  Sterimol/B3: 5.45637
  Sterimol/B4: 12.4243  Sterimol/L: 14.1949 
 
 Surface and Volume Properties
  Accessible surface: 624.035  Positive charged surface: 392.021  Negative charged surface: 226.731  Volume: 361
  Hydrophobic surface: 512.179  Hydrophilic surface: 111.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.