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IBS-ZINC02290956

 MMsINC code: MMs01825007
Type: Neutral
Formula: C21H22N4O3
SMILES:   OC=1c2c(N(CCCCC)C(=O)C=1C(=O)N\N=C\c1ncccc1)cccc2
InChI:   InChI=1/C21H22N4O3/c1-2-3-8-13-25-17-11-5-4-10-16(17)19(26)18(21(25)28)20(27)24-23-14-15-9-6-7-12-22-15/h4-7,9-12,14,26H,2-3,8,13H2,1H3,(H,24,27)/b23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.42678  SlogP: 3.0378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361184  Sterimol/B1: 2.28715  Sterimol/B2: 3.57076  Sterimol/B3: 3.67626
  Sterimol/B4: 10.3422  Sterimol/L: 20.1708 
 
 Surface and Volume Properties
  Accessible surface: 688.263  Positive charged surface: 444.999  Negative charged surface: 243.264  Volume: 364.125
  Hydrophobic surface: 507.495  Hydrophilic surface: 180.768
 
 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.