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IBS-ZINC03985227

 MMsINC code: MMs01873450
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7527 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: 0.126296  Sterimol/B1: 2.38893  Sterimol/B2: 4.16673  Sterimol/B3: 4.20593
  Sterimol/B4: 9.90516  Sterimol/L: 15.244 
 
 Surface and Volume Properties
  Accessible surface: 629.786  Positive charged surface: 370.006  Negative charged surface: 259.78  Volume: 370.75
  Hydrophobic surface: 468.482  Hydrophilic surface: 161.304
 
 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


MMs01873451
IBS-ZINC03985227