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AURORAFEINCHEMIE-ZINC03958317

 MMsINC code: MMs00459573
Type: Neutral
Formula: C32H31N4+
SMILES:   [nH+]1c2c(cccc2)c(NCCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C32H30N4/c1(11-21-33-31-23-13-3-7-17-27(23)35-28-18-8-4-14-24(28)31)2-12-22-34-32-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)32/h3-10,13-20H,1-2,11-12,21-22H2,(H,33,35)(H,34,36)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.628 g/mol  logS: -8.42527  SlogP: 7.5929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124558  Sterimol/B1: 2.52338  Sterimol/B2: 2.73933  Sterimol/B3: 3.57252
  Sterimol/B4: 9.80324  Sterimol/L: 21.9624 
 
 Surface and Volume Properties
  Accessible surface: 846.856  Positive charged surface: 529.021  Negative charged surface: 296.489  Volume: 488.375
  Hydrophobic surface: 751.896  Hydrophilic surface: 94.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00459574
AURORAFEINCHEMIE-ZINC03958317