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AURORAFEINCHEMIE-ZINC03999980

 MMsINC code: MMs00460352
Type: Neutral
Formula: C24H28N2O2
SMILES:   O(CCCC)c1ccccc1\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C24H28N2O2/c1-4-5-16-28-21-13-9-6-10-18(21)14-15-24-23(2,3)19-11-7-8-12-20(19)26(24)17-22(27)25-24/h6-15H,4-5,16-17H2,1-3H3,(H,25,27)/b15-14+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -5.64537  SlogP: 4.5026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157318  Sterimol/B1: 2.77866  Sterimol/B2: 5.26862  Sterimol/B3: 5.64797
  Sterimol/B4: 9.73547  Sterimol/L: 15.7715 
 
 Surface and Volume Properties
  Accessible surface: 661.53  Positive charged surface: 425.873  Negative charged surface: 235.658  Volume: 385.625
  Hydrophobic surface: 528.002  Hydrophilic surface: 133.528
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.