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PUBCHEM-ZINC05191448

 MMsINC code: MMs03222324
Type: Neutral
Formula: C28H36N4
SMILES:   [nH]1c2ccc1C(c1[nH]c(cc1)C(c1[nH]c(cc1)C(c1[nH]c(cc1)C2(C)C)
(C)C)(C)C)(C)C
InChI:   InChI=1/C28H36N4/c1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20/h9-16,29-32H,1-8H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.624 g/mol  logS: -3.5615  SlogP: 6.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225445  Sterimol/B1: 2.34965  Sterimol/B2: 3.36821  Sterimol/B3: 4.14821
  Sterimol/B4: 11.1762  Sterimol/L: 13.3724 
 
 Surface and Volume Properties
  Accessible surface: 656.19  Positive charged surface: 417.003  Negative charged surface: 239.187  Volume: 451
  Hydrophobic surface: 515.419  Hydrophilic surface: 140.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.