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ASINEX-ZINC04848154

 MMsINC code: MMs00378527
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C(Nc1cnc2n(Cc3ccccc3)c(nc2c1C)CCCC)Nc1ccccc1
InChI:   InChI=1/C25H27N5O/c1-3-4-15-22-29-23-18(2)21(28-25(31)27-20-13-9-6-10-14-20)16-26-24(23)30(22)17-19-11-7-5-8-12-19/h5-14,16H,3-4,15,17H2,1-2H3,(H2,27,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -6.69755  SlogP: 6.04099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802187  Sterimol/B1: 2.40331  Sterimol/B2: 3.08225  Sterimol/B3: 6.49179
  Sterimol/B4: 10.759  Sterimol/L: 19.9373 
 
 Surface and Volume Properties
  Accessible surface: 737.245  Positive charged surface: 485.905  Negative charged surface: 251.34  Volume: 415.5
  Hydrophobic surface: 632.001  Hydrophilic surface: 105.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.