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NANOSIN-ZINC04256030

 MMsINC code: MMs02204483
Type: Neutral
Formula: C30H20N4O2
SMILES:   O=C(c1cc2[nH]c(nc2cc1)\C=C\c1[nH]c2cc(ccc2n1)C(=O)c1ccccc1)c
1ccccc1
InChI:   InChI=1/C30H20N4O2/c35-29(19-7-3-1-4-8-19)21-11-13-23-25(17-21)33-27(31-23)15-16-28-32-24-14-12-22(18-26(24)34-28)30(36)20-9-5-2-6-10-20/h1-18H,(H,31,33)(H,32,34)/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.516 g/mol  logS: -8.28082  SlogP: 6.0716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00773093  Sterimol/B1: 2.77871  Sterimol/B2: 3.10484  Sterimol/B3: 3.25773
  Sterimol/B4: 7.54576  Sterimol/L: 25.2482 
 
 Surface and Volume Properties
  Accessible surface: 793.197  Positive charged surface: 422.191  Negative charged surface: 371.006  Volume: 442.25
  Hydrophobic surface: 639.077  Hydrophilic surface: 154.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.