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AURORAFEINCHEMIE-ZINC05324731

 MMsINC code: MMs00473848
Type: Neutral
Formula: C22H29N3O5
SMILES:   O(C(C)(C)C)C(=O)N1CCC(CC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C22H29N3O5/c1-22(2,3)30-21(29)25-10-8-14(9-11-25)19(26)24-18(20(27)28)12-15-13-23-17-7-5-4-6-16(15)17/h4-7,13-14,18,23H,8-12H2,1-3H3,(H,24,26)(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -3.31211  SlogP: 2.92687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821319  Sterimol/B1: 3.97041  Sterimol/B2: 4.38898  Sterimol/B3: 5.56793
  Sterimol/B4: 7.36287  Sterimol/L: 17.438 
 
 Surface and Volume Properties
  Accessible surface: 690.224  Positive charged surface: 465.038  Negative charged surface: 222.961  Volume: 398.125
  Hydrophobic surface: 466.969  Hydrophilic surface: 223.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00473849
AURORAFEINCHEMIE-ZINC05324731