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NANOSIN-ZINC04418647

 MMsINC code: MMs02206401
Type: Neutral
Formula: C28H21N3O3
SMILES:   O(C)c1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccc(cc1)-c1ccc([N+]
(=O)[O-])cc1
InChI:   InChI=1/C28H21N3O3/c1-34-25-17-13-23(14-18-25)28-29-26(21-5-3-2-4-6-21)27(30-28)22-9-7-19(8-10-22)20-11-15-24(16-12-20)31(32)33/h2-18H,1H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.494 g/mol  logS: -10.7321  SlogP: 6.9945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262229  Sterimol/B1: 2.10914  Sterimol/B2: 2.85304  Sterimol/B3: 3.54118
  Sterimol/B4: 10.7197  Sterimol/L: 22.3719 
 
 Surface and Volume Properties
  Accessible surface: 746.306  Positive charged surface: 392.132  Negative charged surface: 343.645  Volume: 429.875
  Hydrophobic surface: 631.396  Hydrophilic surface: 114.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.