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IBS-ZINC06664451

 MMsINC code: MMs01963668
Type: Neutral
Formula: C22H26N4O2
SMILES:   O=C(NCCc1nc2cc(NC(=O)CCCC)ccc2n1C)c1ccccc1
InChI:   InChI=1/C22H26N4O2/c1-3-4-10-21(27)24-17-11-12-19-18(15-17)25-20(26(19)2)13-14-23-22(28)16-8-6-5-7-9-16/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.94757  SlogP: 4.03367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255004  Sterimol/B1: 2.00533  Sterimol/B2: 3.63861  Sterimol/B3: 3.6586
  Sterimol/B4: 9.18178  Sterimol/L: 22.7005 
 
 Surface and Volume Properties
  Accessible surface: 715.559  Positive charged surface: 482.849  Negative charged surface: 232.711  Volume: 381.375
  Hydrophobic surface: 584.801  Hydrophilic surface: 130.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.