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PUBCHEM-ZINC03739534

 MMsINC code: MMs03065848
Type: Neutral
Formula: C24H24N2O2
SMILES:   OC(=O)Cc1cc2c([nH]c(-c3cc4c(cc3)cccc4)c2CCCCN)cc1
InChI:   InChI=1/C24H24N2O2/c25-12-4-3-7-20-21-13-16(14-23(27)28)8-11-22(21)26-24(20)19-10-9-17-5-1-2-6-18(17)15-19/h1-2,5-6,8-11,13,15,26H,3-4,7,12,14,25H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4869 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: 0.0886653  Sterimol/B1: 3.59903  Sterimol/B2: 4.40096  Sterimol/B3: 4.56568
  Sterimol/B4: 8.70489  Sterimol/L: 18.4235 
 
 Surface and Volume Properties
  Accessible surface: 670.317  Positive charged surface: 430.412  Negative charged surface: 225.313  Volume: 372.75
  Hydrophobic surface: 484.818  Hydrophilic surface: 185.499
 
 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.