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PUBCHEM-ZINC03722747

 MMsINC code: MMs03056839
Type: Neutral
Formula: C24H25NO
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C(NCC2)c1ccc(cc1C)C
InChI:   InChI=1/C24H25NO/c1-17-8-10-22(18(2)14-17)24-23-11-9-21(15-20(23)12-13-25-24)26-16-19-6-4-3-5-7-19/h3-11,14-15,24-25H,12-13,16H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.47 g/mol  logS: -5.84327  SlogP: 5.47941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881291  Sterimol/B1: 2.30537  Sterimol/B2: 3.9034  Sterimol/B3: 4.38066
  Sterimol/B4: 9.53883  Sterimol/L: 17.773 
 
 Surface and Volume Properties
  Accessible surface: 645.355  Positive charged surface: 412.158  Negative charged surface: 233.197  Volume: 360.125
  Hydrophobic surface: 617.985  Hydrophilic surface: 27.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03056840
PUBCHEM-ZINC03722747