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IBS-ZINC05267175

 MMsINC code: MMs01935674
Type: Neutral
Formula: C21H24N4O4
SMILES:   O(C)c1ccc(OC)cc1NC(=O)CCCCCN1N=Nc2c(cccc2)C1=O
InChI:   InChI=1/C21H24N4O4/c1-28-15-11-12-19(29-2)18(14-15)22-20(26)10-4-3-7-13-25-21(27)16-8-5-6-9-17(16)23-24-25/h5-6,8-9,11-12,14H,3-4,7,10,13H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -4.33914  SlogP: 4.3574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319919  Sterimol/B1: 2.5373  Sterimol/B2: 3.64135  Sterimol/B3: 4.27982
  Sterimol/B4: 9.26369  Sterimol/L: 21.0934 
 
 Surface and Volume Properties
  Accessible surface: 714.254  Positive charged surface: 497.075  Negative charged surface: 217.18  Volume: 380.75
  Hydrophobic surface: 626.336  Hydrophilic surface: 87.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.