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AURORAFEINCHEMIE-ZINC04064714

 MMsINC code: MMs00465334
Type: Neutral
Formula: C24H20N2O2
SMILES:   OC(=O)c1ccccc1C1(NCCc2c1[nH]c1c2cccc1)c1ccccc1
InChI:   InChI=1/C24H20N2O2/c27-23(28)19-11-4-6-12-20(19)24(16-8-2-1-3-9-16)22-18(14-15-25-24)17-10-5-7-13-21(17)26-22/h1-13,25-26H,14-15H2,(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.436 g/mol  logS: -5.25727  SlogP: 4.61517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376401  Sterimol/B1: 2.32957  Sterimol/B2: 3.80295  Sterimol/B3: 5.99834
  Sterimol/B4: 9.48  Sterimol/L: 13.4439 
 
 Surface and Volume Properties
  Accessible surface: 579.541  Positive charged surface: 360.062  Negative charged surface: 215.019  Volume: 352.5
  Hydrophobic surface: 500.508  Hydrophilic surface: 79.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.