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AURORAFEINCHEMIE-ZINC04064795

 MMsINC code: MMs00465349
Type: Neutral
Formula: C20H29N3O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1ccccc1)C(C)C
InChI:   InChI=1/C20H29N3O4/c1-13(2)17(20(26)27)22-18(24)15-8-10-23(11-9-15)19(25)16(21)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12,21H2,1-2H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.469 g/mol  logS: -2.38587  SlogP: 1.02037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045175  Sterimol/B1: 2.31376  Sterimol/B2: 3.40742  Sterimol/B3: 4.65527
  Sterimol/B4: 7.65844  Sterimol/L: 18.5751 
 
 Surface and Volume Properties
  Accessible surface: 658.273  Positive charged surface: 437.557  Negative charged surface: 220.716  Volume: 367.875
  Hydrophobic surface: 448.608  Hydrophilic surface: 209.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.