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SIAL-ZINC05318651

 MMsINC code: MMs03929669
Type: Neutral
Formula: C25H24N4O2
SMILES:   O(CCCCC)c1ccc(cc1OC)-c1[nH]c2c(n1)cc1nc3c(nc1c2)cccc3
InChI:   InChI=1/C25H24N4O2/c1-3-4-7-12-31-23-11-10-16(13-24(23)30-2)25-28-21-14-19-20(15-22(21)29-25)27-18-9-6-5-8-17(18)26-19/h5-6,8-11,13-15H,3-4,7,12H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -7.2651  SlogP: 5.9039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00413979  Sterimol/B1: 2.38032  Sterimol/B2: 2.38079  Sterimol/B3: 2.71401
  Sterimol/B4: 8.60454  Sterimol/L: 25.2693 
 
 Surface and Volume Properties
  Accessible surface: 750.329  Positive charged surface: 512.146  Negative charged surface: 238.182  Volume: 403.75
  Hydrophobic surface: 622.47  Hydrophilic surface: 127.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.