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PUBCHEM-ZINC06415457

 MMsINC code: MMs03716491
Type: Neutral
Formula: C21H25N3O4
SMILES:   O1C(C)C(N=[N+]=[N-])C(OCc2ccccc2)C(OCc2ccccc2)C1OC
InChI:   InChI=1/C21H25N3O4/c1-15-18(23-24-22)19(26-13-16-9-5-3-6-10-16)20(21(25-2)28-15)27-14-17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3/t15-,18-,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.2198  SlogP: 4.7601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241432  Sterimol/B1: 2.36516  Sterimol/B2: 3.3433  Sterimol/B3: 6.21392
  Sterimol/B4: 10.4484  Sterimol/L: 15.0037 
 
 Surface and Volume Properties
  Accessible surface: 679.869  Positive charged surface: 426.807  Negative charged surface: 253.062  Volume: 371.25
  Hydrophobic surface: 582.648  Hydrophilic surface: 97.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.