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IBS-ZINC02209323

 MMsINC code: MMs01803541
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCCC
InChI:   InChI=1/C23H24N4O3/c1-4-5-11-27-22-19(14-16-13-18(30-3)9-10-20(16)24-22)21(26-27)25-23(28)15-7-6-8-17(12-15)29-2/h6-10,12-14H,4-5,11H2,1-3H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -6.81342  SlogP: 4.9205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215369  Sterimol/B1: 2.09672  Sterimol/B2: 2.47141  Sterimol/B3: 4.39568
  Sterimol/B4: 13.2349  Sterimol/L: 19.7607 
 
 Surface and Volume Properties
  Accessible surface: 731.081  Positive charged surface: 506.849  Negative charged surface: 212.85  Volume: 391.125
  Hydrophobic surface: 615.159  Hydrophilic surface: 115.922
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.