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PUBCHEM-ZINC06907198

 MMsINC code: MMs03897588
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)=83.8959 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: 0.092294  Sterimol/B1: 2.44391  Sterimol/B2: 3.88912  Sterimol/B3: 4.15459
  Sterimol/B4: 8.71091  Sterimol/L: 18.2757 
 
 Surface and Volume Properties
  Accessible surface: 631.681  Positive charged surface: 354.569  Negative charged surface: 277.112  Volume: 361.75
  Hydrophobic surface: 428.493  Hydrophilic surface: 203.188
 
 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


MMs03897589
PUBCHEM-ZINC06907198