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IBS-ZINC02126962

 MMsINC code: MMs01791703
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1N(CCCC(=O)NC(Cc2ccccc2)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H21N3O5/c25-18(22-17(20(27)28)13-14-7-2-1-3-8-14)11-6-12-24-19(26)15-9-4-5-10-16(15)23-21(24)29/h1-5,7-10,17H,6,11-13H2,(H,22,25)(H,23,29)(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -3.91338  SlogP: 2.26657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561441  Sterimol/B1: 2.55854  Sterimol/B2: 3.49786  Sterimol/B3: 4.05554
  Sterimol/B4: 9.14192  Sterimol/L: 18.1493 
 
 Surface and Volume Properties
  Accessible surface: 671.454  Positive charged surface: 392.991  Negative charged surface: 278.462  Volume: 364.75
  Hydrophobic surface: 461.187  Hydrophilic surface: 210.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01791704
IBS-ZINC02126962