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PUBCHEM-ZINC05930649

 MMsINC code: MMs03449273
Type: Neutral
Formula: C28H30N4
SMILES:   n1c2c(cc(cc2)C2CCCCC2)c(N\N=C\c2cc(n(c2C)-c2ccccc2)C)cc1
InChI:   InChI=1/C28H30N4/c1-20-17-24(21(2)32(20)25-11-7-4-8-12-25)19-30-31-28-15-16-29-27-14-13-23(18-26(27)28)22-9-5-3-6-10-22/h4,7-8,11-19,22H,3,5-6,9-10H2,1-2H3,(H,29,31)/b30-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.576 g/mol  logS: -7.3313  SlogP: 7.13604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264428  Sterimol/B1: 2.37544  Sterimol/B2: 3.52095  Sterimol/B3: 3.76124
  Sterimol/B4: 9.40689  Sterimol/L: 21.5704 
 
 Surface and Volume Properties
  Accessible surface: 747.944  Positive charged surface: 500.468  Negative charged surface: 241.94  Volume: 439.375
  Hydrophobic surface: 684.572  Hydrophilic surface: 63.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.