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CHEMSTAR-ZINC04017305

 MMsINC code: MMs01088030
Type: Neutral
Formula: C41H24N4
SMILES:   n1c2cc(ccc2nc2c3c(c4c(c12)cccc4)cccc3)Cc1cc2nc3c4c(c5c(c3nc2
cc1)cccc5)cccc4
InChI:   InChI=1/C41H24N4/c1-5-13-30-26(9-1)28-11-3-7-15-32(28)40-38(30)42-34-19-17-24(22-36(34)44-40)21-25-18-20-35-37(23-25)45-41-33-16-8-4-12-29(33)27-10-2-6-14-31(27)39(41)43-35/h1-20,22-23H,21H2

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Potential Energy
Epot(MMFF94)=250.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.671 g/mol  logS: -13.2421  SlogP: 10.083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928013  Sterimol/B1: 2.11292  Sterimol/B2: 3.63568  Sterimol/B3: 8.19289
  Sterimol/B4: 8.38879  Sterimol/L: 21.2491 
 
 Surface and Volume Properties
  Accessible surface: 881.497  Positive charged surface: 450.539  Negative charged surface: 386.673  Volume: 556.125
  Hydrophobic surface: 802.728  Hydrophilic surface: 78.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.