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AURORAFEINCHEMIE-ZINC04090164

 MMsINC code: MMs00468511
Type: Neutral
Formula: C21H19N3O5
SMILES:   O=C1N(c2ccc(cc2)C(=O)NC(C(O)=O)C)C(=O)N2C1Cc1c(C2)cccc1
InChI:   InChI=1/C21H19N3O5/c1-12(20(27)28)22-18(25)13-6-8-16(9-7-13)24-19(26)17-10-14-4-2-3-5-15(14)11-23(17)21(24)29/h2-9,12,17H,10-11H2,1H3,(H,22,25)(H,27,28)/t12-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.17331  SlogP: 2.04937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325362  Sterimol/B1: 2.16249  Sterimol/B2: 4.1263  Sterimol/B3: 4.56076
  Sterimol/B4: 5.04914  Sterimol/L: 20.3254 
 
 Surface and Volume Properties
  Accessible surface: 639.455  Positive charged surface: 367.22  Negative charged surface: 272.236  Volume: 354.5
  Hydrophobic surface: 425.148  Hydrophilic surface: 214.307
 
 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


MMs00468512
AURORAFEINCHEMIE-ZINC04090164