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AURORAFEINCHEMIE-ZINC05253065

 MMsINC code: MMs00473216
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(C(=O)C(NC(=O)N1CCN(CC1)\C=C/c1ccccc1)Cc1ccccc1)C
InChI:   InChI=1/C23H27N3O3/c1-29-22(27)21(18-20-10-6-3-7-11-20)24-23(28)26-16-14-25(15-17-26)13-12-19-8-4-2-5-9-19/h2-13,21H,14-18H2,1H3,(H,24,28)/b13-12+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -3.82308  SlogP: 2.76877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078953  Sterimol/B1: 2.10105  Sterimol/B2: 2.9047  Sterimol/B3: 5.53931
  Sterimol/B4: 10.7985  Sterimol/L: 18.8964 
 
 Surface and Volume Properties
  Accessible surface: 700.992  Positive charged surface: 466.594  Negative charged surface: 234.398  Volume: 394
  Hydrophobic surface: 628.904  Hydrophilic surface: 72.088
 
 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.