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IBS-ZINC02129387

 MMsINC code: MMs01792299
Type: Neutral
Formula: C22H28N4O2
SMILES:   O(C)c1cc2c3ncnc(N4CC5(CC(CC4C5)(C)C)C)c3[nH]c2cc1OC
InChI:   InChI=1/C22H28N4O2/c1-21(2)8-13-9-22(3,10-21)11-26(13)20-19-18(23-12-24-20)14-6-16(27-4)17(28-5)7-15(14)25-19/h6-7,12-13,25H,8-11H2,1-5H3/t13-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -5.14585  SlogP: 4.5333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106338  Sterimol/B1: 2.21337  Sterimol/B2: 4.91598  Sterimol/B3: 5.61439
  Sterimol/B4: 6.92755  Sterimol/L: 16.4956 
 
 Surface and Volume Properties
  Accessible surface: 630.271  Positive charged surface: 493.055  Negative charged surface: 131.008  Volume: 372.125
  Hydrophobic surface: 494.431  Hydrophilic surface: 135.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.