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IBS-ZINC04326214

 MMsINC code: MMs01884763
Type: Neutral
Formula: C22H25N5O2
SMILES:   O1CCCC1CN1C(=Nc2n(c3nc4c(nc3c2C1=O)cccc4)CC(C)C)C
InChI:   InChI=1/C22H25N5O2/c1-13(2)11-27-20-18(19-21(27)25-17-9-5-4-8-16(17)24-19)22(28)26(14(3)23-20)12-15-7-6-10-29-15/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -4.99138  SlogP: 4.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503939  Sterimol/B1: 2.95912  Sterimol/B2: 4.25913  Sterimol/B3: 4.44671
  Sterimol/B4: 8.77913  Sterimol/L: 17.38 
 
 Surface and Volume Properties
  Accessible surface: 650.76  Positive charged surface: 449.743  Negative charged surface: 201.017  Volume: 379.75
  Hydrophobic surface: 537.27  Hydrophilic surface: 113.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.