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PUBCHEM-ZINC05139315

 MMsINC code: MMs03211304
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(NCCN(CC)CC)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1
InChI:   InChI=1/C26H28N4O/c1-3-30(4-2)16-15-28-26(31)19-9-11-22(12-10-19)29-24-13-14-27-25-18-21-8-6-5-7-20(21)17-23(24)25/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,27,29)(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -6.17006  SlogP: 5.2032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349096  Sterimol/B1: 2.531  Sterimol/B2: 4.61942  Sterimol/B3: 4.93629
  Sterimol/B4: 5.8789  Sterimol/L: 23.4026 
 
 Surface and Volume Properties
  Accessible surface: 745.232  Positive charged surface: 476.094  Negative charged surface: 253.172  Volume: 421.75
  Hydrophobic surface: 621.165  Hydrophilic surface: 124.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03211305
PUBCHEM-ZINC05139315