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CHEMSTAR-ZINC04014543

 MMsINC code: MMs01086548
Type: Neutral
Formula: C26H30N4O2
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)CCCCC(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H30N4O2/c31-25(27-15-13-19-17-29-23-9-3-1-7-21(19)23)11-5-6-12-26(32)28-16-14-20-18-30-24-10-4-2-8-22(20)24/h1-4,7-10,17-18,29-30H,5-6,11-16H2,(H,27,31)(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.552 g/mol  logS: -4.3416  SlogP: 4.22714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165018  Sterimol/B1: 2.54773  Sterimol/B2: 3.07165  Sterimol/B3: 3.77089
  Sterimol/B4: 6.98549  Sterimol/L: 26.5953 
 
 Surface and Volume Properties
  Accessible surface: 808.716  Positive charged surface: 533.373  Negative charged surface: 266.802  Volume: 438.375
  Hydrophobic surface: 617.133  Hydrophilic surface: 191.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.