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IBS-ZINC02209600

 MMsINC code: MMs01803631
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(CC)c1ccccc1C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCCC
InChI:   InChI=1/C24H26N4O3/c1-4-6-13-28-23-19(15-16-14-17(30-3)11-12-20(16)25-23)22(27-28)26-24(29)18-9-7-8-10-21(18)31-5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -7.14063  SlogP: 5.3106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244156  Sterimol/B1: 2.06404  Sterimol/B2: 2.54434  Sterimol/B3: 4.37676
  Sterimol/B4: 12.7417  Sterimol/L: 19.2495 
 
 Surface and Volume Properties
  Accessible surface: 761.645  Positive charged surface: 526.795  Negative charged surface: 223.467  Volume: 409.375
  Hydrophobic surface: 637.927  Hydrophilic surface: 123.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.