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SIAL-ZINC02390867

 MMsINC code: MMs03914269
Type: Neutral
Formula: C22H24N4O3
SMILES:   OC=1c2c(N(CCCCCC)C(=O)C=1C(=O)N\N=C\c1ncccc1)cccc2
InChI:   InChI=1/C22H24N4O3/c1-2-3-4-9-14-26-18-12-6-5-11-17(18)20(27)19(22(26)29)21(28)25-24-15-16-10-7-8-13-23-16/h5-8,10-13,15,27H,2-4,9,14H2,1H3,(H,25,28)/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.942  SlogP: 3.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356376  Sterimol/B1: 2.18344  Sterimol/B2: 2.86279  Sterimol/B3: 4.23947
  Sterimol/B4: 10.5462  Sterimol/L: 21.2894 
 
 Surface and Volume Properties
  Accessible surface: 720.623  Positive charged surface: 467.824  Negative charged surface: 252.799  Volume: 382.375
  Hydrophobic surface: 540.707  Hydrophilic surface: 179.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.