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PUBCHEM-ZINC03739518

 MMsINC code: MMs03065843
Type: Neutral
Formula: C24H24N2O2
SMILES:   OC(=O)Cc1cc2c([nH]c(-c3c4c(ccc3)cccc4)c2CCCCN)cc1
InChI:   InChI=1/C24H24N2O2/c25-13-4-3-9-20-21-14-16(15-23(27)28)11-12-22(21)26-24(20)19-10-5-7-17-6-1-2-8-18(17)19/h1-2,5-8,10-12,14,26H,3-4,9,13,15,25H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.468 g/mol  logS: -6.10864  SlogP: 4.89654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166314  Sterimol/B1: 2.75558  Sterimol/B2: 3.67928  Sterimol/B3: 7.17258
  Sterimol/B4: 9.25248  Sterimol/L: 16.5857 
 
 Surface and Volume Properties
  Accessible surface: 672.599  Positive charged surface: 432.196  Negative charged surface: 228.613  Volume: 373.625
  Hydrophobic surface: 489.855  Hydrophilic surface: 182.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.