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CHEMDIV-ZINC01447541

 MMsINC code: MMs00865868
Type: Neutral
Formula: C26H26N4
SMILES:   n1cnc2n(cc(c2c1NCCC=1CCCCC=1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H26N4/c1-4-10-20(11-5-1)16-17-27-25-24-23(21-12-6-2-7-13-21)18-30(26(24)29-19-28-25)22-14-8-3-9-15-22/h2-3,6-10,12-15,18-19H,1,4-5,11,16-17H2,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.522 g/mol  logS: -8.03402  SlogP: 6.3899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496254  Sterimol/B1: 2.39334  Sterimol/B2: 3.49928  Sterimol/B3: 3.54426
  Sterimol/B4: 10.1791  Sterimol/L: 19.902 
 
 Surface and Volume Properties
  Accessible surface: 701.719  Positive charged surface: 464.014  Negative charged surface: 233.083  Volume: 406.5
  Hydrophobic surface: 620.532  Hydrophilic surface: 81.187
 
 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.