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AURORAFEINCHEMIE-ZINC05210386

 MMsINC code: MMs00472899
Type: Neutral
Formula: C20H25N3O5
SMILES:   O=C1N(C(CC(C)C)C(=O)N2CCC(CC2)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H25N3O5/c1-12(2)11-16(18(25)22-9-7-13(8-10-22)19(26)27)23-17(24)14-5-3-4-6-15(14)21-20(23)28/h3-6,12-13,16H,7-11H2,1-2H3,(H,21,28)(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -3.76261  SlogP: 2.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946315  Sterimol/B1: 3.75403  Sterimol/B2: 3.82806  Sterimol/B3: 4.2293
  Sterimol/B4: 6.83598  Sterimol/L: 17.949 
 
 Surface and Volume Properties
  Accessible surface: 608.075  Positive charged surface: 392.897  Negative charged surface: 215.178  Volume: 355.5
  Hydrophobic surface: 395.097  Hydrophilic surface: 212.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00472900
AURORAFEINCHEMIE-ZINC05210386