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PUBCHEM-ZINC03640959

 MMsINC code: MMs03031236
Type: Neutral
Formula: C24H22N2O2
SMILES:   OC(=O)c1cc(nc2c1c1c(cc2)cccc1)-c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C24H22N2O2/c1-3-26(4-2)18-12-9-17(10-13-18)22-15-20(24(27)28)23-19-8-6-5-7-16(19)11-14-21(23)25-22/h5-15H,3-4H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -6.79771  SlogP: 5.5994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221626  Sterimol/B1: 2.07501  Sterimol/B2: 3.15204  Sterimol/B3: 4.57946
  Sterimol/B4: 6.80643  Sterimol/L: 18.3343 
 
 Surface and Volume Properties
  Accessible surface: 636.641  Positive charged surface: 360.886  Negative charged surface: 253.632  Volume: 366.875
  Hydrophobic surface: 475.28  Hydrophilic surface: 161.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03031237
PUBCHEM-ZINC03640959