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NANOSIN-ZINC01513231

 MMsINC code: MMs02197695
Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C(N\N=C\c1cc(ccc1)\C=N\NC(=O)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C24H22N4O2/c29-23(15-19-8-3-1-4-9-19)27-25-17-21-12-7-13-22(14-21)18-26-28-24(30)16-20-10-5-2-6-11-20/h1-14,17-18H,15-16H2,(H,27,29)(H,28,30)/b25-17+,26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -5.81436  SlogP: 3.07214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189285  Sterimol/B1: 2.70558  Sterimol/B2: 3.61779  Sterimol/B3: 3.61793
  Sterimol/B4: 5.2415  Sterimol/L: 25.6661 
 
 Surface and Volume Properties
  Accessible surface: 758.453  Positive charged surface: 462.568  Negative charged surface: 295.884  Volume: 395.25
  Hydrophobic surface: 605.191  Hydrophilic surface: 153.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.