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BACHEM-ZINC02564834

 MMsINC code: MMs00484288
Type: Neutral
Formula: C21H21N3O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)CC#N)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C21H21N3O4/c22-12-11-19(25)23-17(13-15-7-3-1-4-8-15)20(26)24-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18H,11,13-14H2,(H,23,25)(H,24,26)(H,27,28)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -3.84955  SlogP: 1.43962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220541  Sterimol/B1: 3.07809  Sterimol/B2: 4.68722  Sterimol/B3: 5.16773
  Sterimol/B4: 9.5142  Sterimol/L: 14.9709 
 
 Surface and Volume Properties
  Accessible surface: 655.942  Positive charged surface: 371.31  Negative charged surface: 284.632  Volume: 363.375
  Hydrophobic surface: 443.607  Hydrophilic surface: 212.335
 
 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


MMs00484289
BACHEM-ZINC02564834