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AURORAFEINCHEMIE-ZINC03958317

 MMsINC code: MMs00459574
Type: Tautomer
Formula: C32H30N4
SMILES:   n1c2c(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.62 g/mol  logS: -8.44966  SlogP: 8.1738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171573  Sterimol/B1: 2.48218  Sterimol/B2: 3.05857  Sterimol/B3: 3.24519
  Sterimol/B4: 9.71851  Sterimol/L: 21.3001 
 
 Surface and Volume Properties
  Accessible surface: 818.615  Positive charged surface: 498.168  Negative charged surface: 303.974  Volume: 480.75
  Hydrophobic surface: 733.471  Hydrophilic surface: 85.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00459573
AURORAFEINCHEMIE-ZINC03958317