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PUBCHEM-ZINC02548582

 MMsINC code: MMs02899340
Type: Neutral
Formula: C24H28N6O
SMILES:   O1CCN(CC1)CCc1nc(NCCCc2[nH]c3c(n2)cccc3)c2c(n1)cccc2
InChI:   InChI=1/C24H28N6O/c1-2-7-19-18(6-1)24(29-23(26-19)11-13-30-14-16-31-17-15-30)25-12-5-10-22-27-20-8-3-4-9-21(20)28-22/h1-4,6-9H,5,10-17H2,(H,27,28)(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.529 g/mol  logS: -4.58102  SlogP: 3.42544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331349  Sterimol/B1: 2.71005  Sterimol/B2: 2.91797  Sterimol/B3: 3.71128
  Sterimol/B4: 11.701  Sterimol/L: 20.7074 
 
 Surface and Volume Properties
  Accessible surface: 764.351  Positive charged surface: 551.706  Negative charged surface: 207.109  Volume: 411.875
  Hydrophobic surface: 663.691  Hydrophilic surface: 100.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02899341
PUBCHEM-ZINC02548582