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NCID-ZINC04774262

 MMsINC code: MMs02403704
Type: Neutral
Formula: C24H20N4O
SMILES:   O=C(Nc1c2ncccc2ccc1)C=1CCCC=1Nc1c2ncccc2ccc1
InChI:   InChI=1/C24H20N4O/c29-24(28-21-13-2-7-17-9-5-15-26-23(17)21)18-10-3-11-19(18)27-20-12-1-6-16-8-4-14-25-22(16)20/h1-2,4-9,12-15,27H,3,10-11H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.451 g/mol  logS: -5.05026  SlogP: 5.2716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109391  Sterimol/B1: 2.35071  Sterimol/B2: 5.72554  Sterimol/B3: 5.77034
  Sterimol/B4: 6.26081  Sterimol/L: 16.5447 
 
 Surface and Volume Properties
  Accessible surface: 646.359  Positive charged surface: 422  Negative charged surface: 215.049  Volume: 370
  Hydrophobic surface: 581.114  Hydrophilic surface: 65.245
 
 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.