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PUBCHEM-ZINC03735598

 MMsINC code: MMs03063619
Type: Neutral
Formula: C24H22N2O
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C24H22N2O/c1-2-7-17(8-3-1)16-27-19-10-6-9-18(15-19)23-24-21(13-14-25-23)20-11-4-5-12-22(20)26-24/h1-12,15,23,25-26H,13-14,16H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.453 g/mol  logS: -5.33825  SlogP: 5.34387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063379  Sterimol/B1: 2.53743  Sterimol/B2: 4.96674  Sterimol/B3: 5.96906
  Sterimol/B4: 6.41601  Sterimol/L: 18.2641 
 
 Surface and Volume Properties
  Accessible surface: 651.597  Positive charged surface: 402.208  Negative charged surface: 243.854  Volume: 359.375
  Hydrophobic surface: 605.242  Hydrophilic surface: 46.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs03063620
PUBCHEM-ZINC03735598