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PUBCHEM-ZINC02448141

 MMsINC code: MMs02887931
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(-c2cc(ccc2C)C)c1N)cccc3)CC
InChI:   InChI=1/C24H27N5O2/c1-4-31-13-7-12-26-24(30)20-21-23(28-18-9-6-5-8-17(18)27-21)29(22(20)25)19-14-15(2)10-11-16(19)3/h5-6,8-11,14H,4,7,12-13,25H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.85455  SlogP: 3.92914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950609  Sterimol/B1: 3.44759  Sterimol/B2: 5.08809  Sterimol/B3: 6.22747
  Sterimol/B4: 9.06405  Sterimol/L: 19.4533 
 
 Surface and Volume Properties
  Accessible surface: 766.714  Positive charged surface: 514.618  Negative charged surface: 252.095  Volume: 413.25
  Hydrophobic surface: 612.369  Hydrophilic surface: 154.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.