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IBS-ZINC02129051

 MMsINC code: MMs01792200
Type: Neutral
Formula: C22H21N3O5
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)N2CCCC2C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C22H21N3O5/c26-19-15-9-4-5-10-16(15)23-22(30)25(19)18(13-14-7-2-1-3-8-14)20(27)24-12-6-11-17(24)21(28)29/h1-5,7-10,17-18H,6,11-13H2,(H,23,30)(H,28,29)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -4.27608  SlogP: 2.36117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124751  Sterimol/B1: 2.33242  Sterimol/B2: 3.96863  Sterimol/B3: 4.39995
  Sterimol/B4: 9.91246  Sterimol/L: 15.2791 
 
 Surface and Volume Properties
  Accessible surface: 626.333  Positive charged surface: 365.558  Negative charged surface: 260.775  Volume: 368.875
  Hydrophobic surface: 466.304  Hydrophilic surface: 160.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01792201
IBS-ZINC02129051