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NCID-ZINC01576204

 MMsINC code: MMs02234817
Type: Neutral
Formula: C20H21N3O5
SMILES:   OC(=O)C(NC(=O)CNC(=O)CNC(=O)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C20H21N3O5/c24-17(12-22-19(26)15-9-5-2-6-10-15)21-13-18(25)23-16(20(27)28)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,24)(H,22,26)(H,23,25)(H,27,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -3.70136  SlogP: 0.34467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452892  Sterimol/B1: 2.50321  Sterimol/B2: 3.1696  Sterimol/B3: 4.54896
  Sterimol/B4: 9.20734  Sterimol/L: 19.4342 
 
 Surface and Volume Properties
  Accessible surface: 681.556  Positive charged surface: 393.469  Negative charged surface: 288.087  Volume: 357.25
  Hydrophobic surface: 461.487  Hydrophilic surface: 220.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02234818
NCID-ZINC01576204