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MDPI-ZINC03847098

 MMsINC code: MMs02180541
Type: Neutral
Formula: C32H18N2
SMILES:   n1c2c3c(c4c5c(ccc4c2nc2c1cc1c(c2)cccc1)cccc5)c1c(cc3)cccc1
InChI:   InChI=1/C32H18N2/c1-2-10-22-18-28-27(17-21(22)9-1)33-31-25-15-13-19-7-3-5-11-23(19)29(25)30-24-12-6-4-8-20(24)14-16-26(30)32(31)34-28/h1-18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.51 g/mol  logS: -11.889  SlogP: 8.549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118034  Sterimol/B1: 2.52588  Sterimol/B2: 3.14725  Sterimol/B3: 3.47761
  Sterimol/B4: 9.0886  Sterimol/L: 18.0512 
 
 Surface and Volume Properties
  Accessible surface: 670.282  Positive charged surface: 339.687  Negative charged surface: 285.38  Volume: 419.125
  Hydrophobic surface: 628.248  Hydrophilic surface: 42.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.