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CHEMBLOCK-ZINC04387288

 MMsINC code: MMs00549846
Type: Neutral
Formula: C20H21N3O6
SMILES:   OC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)C
InChI:   InChI=1/C20H21N3O6/c1-12(2)11-17(20(26)27)22-19(25)15-5-3-4-6-16(15)21-18(24)13-7-9-14(10-8-13)23(28)29/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.403 g/mol  logS: -5.84649  SlogP: 3.0762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908381  Sterimol/B1: 3.05734  Sterimol/B2: 5.07483  Sterimol/B3: 6.25198
  Sterimol/B4: 7.98448  Sterimol/L: 17.5024 
 
 Surface and Volume Properties
  Accessible surface: 658.264  Positive charged surface: 345.145  Negative charged surface: 313.119  Volume: 360.125
  Hydrophobic surface: 406.117  Hydrophilic surface: 252.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00549847
CHEMBLOCK-ZINC04387288