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BACHEM-ZINC04899534

MMsINC code: MMs00484999

Type: Neutral
Formula: C21H22N4O4
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)C=[N+]=[N-])C
InChI:   InChI=1/C21H22N4O4/c1-15(19(26)13-23-22)24-20(27)18(12-16-8-4-2-5-9-16)25-21(28)29-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.4476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -4.52235  SlogP: 2.16487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054501  Sterimol/B1: 2.3607  Sterimol/B2: 2.93343  Sterimol/B3: 4.74949
  Sterimol/B4: 8.74583  Sterimol/L: 20.3401 
 
 Surface and Volume Properties
  Accessible surface: 684.15  Positive charged surface: 360.051  Negative charged surface: 324.099  Volume: 372.375
  Hydrophobic surface: 486.304  Hydrophilic surface: 197.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.