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AURORAFEINCHEMIE-ZINC05390571

 MMsINC code: MMs00475065
Type: Neutral
Formula: C20H29N5O5
SMILES:   O(Cc1ccccc1)C(=O)N1CCC(CC1)C(=O)NC(CCCNC(N)=N)C(O)=O
InChI:   InChI=1/C20H29N5O5/c21-19(22)23-10-4-7-16(18(27)28)24-17(26)15-8-11-25(12-9-15)20(29)30-13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,24,26)(H,27,28)(H4,21,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.84032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.482 g/mol  logS: -2.70319  SlogP: 1.13427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469421  Sterimol/B1: 3.23665  Sterimol/B2: 3.89095  Sterimol/B3: 4.5835
  Sterimol/B4: 9.34255  Sterimol/L: 17.1099 
 
 Surface and Volume Properties
  Accessible surface: 754.133  Positive charged surface: 521.233  Negative charged surface: 232.901  Volume: 395.75
  Hydrophobic surface: 449.178  Hydrophilic surface: 304.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.