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AURORAFEINCHEMIE-ZINC03397989

 MMsINC code: MMs00456181
Type: Neutral
Formula: C21H25N3O5
SMILES:   O(C(=O)C(NC(=O)c1cc(ccc1)C)C(C)C)CC(=O)NC(=O)c1n(ccc1)C
InChI:   InChI=1/C21H25N3O5/c1-13(2)18(23-19(26)15-8-5-7-14(3)11-15)21(28)29-12-17(25)22-20(27)16-9-6-10-24(16)4/h5-11,13,18H,12H2,1-4H3,(H,23,26)(H,22,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -3.96178  SlogP: 1.94692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192289  Sterimol/B1: 2.40837  Sterimol/B2: 4.46268  Sterimol/B3: 4.50966
  Sterimol/B4: 5.26834  Sterimol/L: 22.5883 
 
 Surface and Volume Properties
  Accessible surface: 706.722  Positive charged surface: 438.621  Negative charged surface: 268.102  Volume: 379.875
  Hydrophobic surface: 524.388  Hydrophilic surface: 182.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.