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IBS-ZINC02134977

 MMsINC code: MMs01793747
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1N(C(C(C)C)C(=O)NC(C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H21N3O5/c1-12(2)17(18(25)23-16(20(27)28)13-8-4-3-5-9-13)24-19(26)14-10-6-7-11-15(14)22-21(24)29/h3-12,16-17H,1-2H3,(H,22,29)(H,23,25)(H,27,28)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.49897  SlogP: 2.7365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133541  Sterimol/B1: 2.72362  Sterimol/B2: 3.58107  Sterimol/B3: 5.47029
  Sterimol/B4: 7.58341  Sterimol/L: 17.5364 
 
 Surface and Volume Properties
  Accessible surface: 623.376  Positive charged surface: 352.154  Negative charged surface: 271.222  Volume: 361.875
  Hydrophobic surface: 424.618  Hydrophilic surface: 198.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01793748
IBS-ZINC02134977