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IBS-ZINC02290325

 MMsINC code: MMs01824840
Type: Neutral
Formula: C22H24N4O3
SMILES:   OC=1c2c(N(CCCCCC)C(=O)C=1C(=O)N\N=C\c1cccnc1)cccc2
InChI:   InChI=1/C22H24N4O3/c1-2-3-4-7-13-26-18-11-6-5-10-17(18)20(27)19(22(26)29)21(28)25-24-15-16-9-8-12-23-14-16/h5-6,8-12,14-15,27H,2-4,7,13H2,1H3,(H,25,28)/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.78908  SlogP: 3.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347833  Sterimol/B1: 2.1822  Sterimol/B2: 2.64396  Sterimol/B3: 4.20403
  Sterimol/B4: 10.4935  Sterimol/L: 21.2749 
 
 Surface and Volume Properties
  Accessible surface: 712.417  Positive charged surface: 484.774  Negative charged surface: 227.643  Volume: 379.875
  Hydrophobic surface: 539.663  Hydrophilic surface: 172.754
 
 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.