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PUBCHEM-ZINC03094604

MMsINC code: MMs02992649

Type: Neutral
Formula: C23H33N5O
SMILES:   Oc1c(cc(Nc2[nH]c3c(n2)cccc3)cc1CN(CC)CC)CN(CC)CC
InChI:   InChI=1/C23H33N5O/c1-5-27(6-2)15-17-13-19(14-18(22(17)29)16-28(7-3)8-4)24-23-25-20-11-9-10-12-21(20)26-23/h9-14,29H,5-8,15-16H2,1-4H3,(H2,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.551 g/mol  logS: -4.71643  SlogP: 5.2285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105954  Sterimol/B1: 2.24178  Sterimol/B2: 2.39782  Sterimol/B3: 5.58269
  Sterimol/B4: 11.9739  Sterimol/L: 18.048 
 
 Surface and Volume Properties
  Accessible surface: 710.222  Positive charged surface: 513.512  Negative charged surface: 196.71  Volume: 411.5
  Hydrophobic surface: 539.958  Hydrophilic surface: 170.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02992650
PUBCHEM-ZINC03094604