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BACHEM-ZINC02564834

 MMsINC code: MMs00484289
Type: Ionized
Formula: C21H20N3O4-
SMILES:   O=C(NC(Cc1ccccc1)C(=O)[O-])C(NC(=O)CC#N)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)/p-1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.408 g/mol  logS: -4.11  SlogP: 0.104924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228191  Sterimol/B1: 3.36268  Sterimol/B2: 3.86641  Sterimol/B3: 6.92539
  Sterimol/B4: 7.84996  Sterimol/L: 15.0538 
 
 Surface and Volume Properties
  Accessible surface: 647.214  Positive charged surface: 354.544  Negative charged surface: 292.67  Volume: 365.25
  Hydrophobic surface: 438.774  Hydrophilic surface: 208.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00484288
BACHEM-ZINC02564834