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IBS-ZINC05203998

 MMsINC code: MMs01929235
Type: Neutral
Formula: C21H22N4O3
SMILES:   O=C1N(C=Nc2c1cccc2)CCCCCC(=O)Nc1ccccc1C(=O)N
InChI:   InChI=1/C21H22N4O3/c22-20(27)15-8-3-6-11-18(15)24-19(26)12-2-1-7-13-25-14-23-17-10-5-4-9-16(17)21(25)28/h3-6,8-11,14H,1-2,7,12-13H2,(H2,22,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.71752  SlogP: 3.1002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270142  Sterimol/B1: 3.06217  Sterimol/B2: 3.71579  Sterimol/B3: 4.51763
  Sterimol/B4: 5.73085  Sterimol/L: 21.2656 
 
 Surface and Volume Properties
  Accessible surface: 670.812  Positive charged surface: 434.768  Negative charged surface: 236.044  Volume: 360.5
  Hydrophobic surface: 479.977  Hydrophilic surface: 190.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.