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CHEMSTAR-ZINC04018276

 MMsINC code: MMs01088572
Type: Neutral
Formula: C24H23N3O7
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
)C(OCC)=O
InChI:   InChI=1/C24H23N3O7/c1-2-33-24(28)22(25-21-13-10-19(26(29)30)15-23(21)27(31)32)14-17-8-11-20(12-9-17)34-16-18-6-4-3-5-7-18/h3-13,15,22,25H,2,14,16H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.462 g/mol  logS: -7.14483  SlogP: 4.93467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075049  Sterimol/B1: 2.36367  Sterimol/B2: 3.24302  Sterimol/B3: 5.95435
  Sterimol/B4: 11.8915  Sterimol/L: 20.0505 
 
 Surface and Volume Properties
  Accessible surface: 765.554  Positive charged surface: 392.816  Negative charged surface: 372.739  Volume: 421.375
  Hydrophobic surface: 562.296  Hydrophilic surface: 203.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.