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IFLAB-ZINC04272746

 MMsINC code: MMs02033204
Type: Neutral
Formula: C24H27N7
SMILES:   n1c(Nc2ccc(cc2C)C)c2c(nc1N1CCN(CC1)c1ccccc1)n(nc2)C
InChI:   InChI=1/C24H27N7/c1-17-9-10-21(18(2)15-17)26-22-20-16-25-29(3)23(20)28-24(27-22)31-13-11-30(12-14-31)19-7-5-4-6-8-19/h4-10,15-16H,11-14H2,1-3H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.529 g/mol  logS: -6.19468  SlogP: 4.40954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473347  Sterimol/B1: 2.11086  Sterimol/B2: 2.66854  Sterimol/B3: 4.00463
  Sterimol/B4: 13.4899  Sterimol/L: 17.4427 
 
 Surface and Volume Properties
  Accessible surface: 701.043  Positive charged surface: 497.202  Negative charged surface: 198.284  Volume: 411.375
  Hydrophobic surface: 631.018  Hydrophilic surface: 70.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.