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NCID-ZINC01848309

 MMsINC code: MMs02371316
Type: Neutral
Formula: C27H30N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)CCCCCC(=O)Nc1cc2c(nc(cc2N)C)cc1
InChI:   InChI=1/C27H30N6O2/c1-16-12-22(28)20-14-18(8-10-24(20)30-16)32-26(34)6-4-3-5-7-27(35)33-19-9-11-25-21(15-19)23(29)13-17(2)31-25/h8-15H,3-7H2,1-2H3,(H2,28,30)(H2,29,31)(H,32,34)(H,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.577 g/mol  logS: -5.51162  SlogP: 5.09194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142132  Sterimol/B1: 2.46567  Sterimol/B2: 2.5007  Sterimol/B3: 4.18067
  Sterimol/B4: 6.3635  Sterimol/L: 27.9743 
 
 Surface and Volume Properties
  Accessible surface: 836.108  Positive charged surface: 570.197  Negative charged surface: 255.322  Volume: 460.25
  Hydrophobic surface: 611.586  Hydrophilic surface: 224.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.