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IFLAB-ZINC04315072

MMsINC code: MMs02039179

Type: Neutral
Formula: C22H26N4O
SMILES:   O=C(Nc1ccc(cc1)CC)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-2-16-7-9-18(10-8-16)23-21(27)15-26-13-11-17(12-14-26)22-24-19-5-3-4-6-20(19)25-22/h3-10,17H,2,11-15H2,1H3,(H,23,27)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.3447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.98183  SlogP: 3.94337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289589  Sterimol/B1: 2.26824  Sterimol/B2: 2.40633  Sterimol/B3: 4.04852
  Sterimol/B4: 7.58465  Sterimol/L: 20.9095 
 
 Surface and Volume Properties
  Accessible surface: 676.039  Positive charged surface: 465.61  Negative charged surface: 210.429  Volume: 364.25
  Hydrophobic surface: 577.419  Hydrophilic surface: 98.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02039180
IFLAB-ZINC04315072