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ENAMINE-ZINC02313716

 MMsINC code: MMs01249797
Type: Neutral
Formula: C22H29N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(c1N)C1CCCCC1)cccc3)CC
InChI:   InChI=1/C22H29N5O2/c1-2-29-14-8-13-24-22(28)18-19-21(26-17-12-7-6-11-16(17)25-19)27(20(18)23)15-9-4-3-5-10-15/h6-7,11-12,15H,2-5,8-10,13-14,23H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -4.86744  SlogP: 3.9238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574652  Sterimol/B1: 2.47307  Sterimol/B2: 5.15899  Sterimol/B3: 5.84451
  Sterimol/B4: 9.23419  Sterimol/L: 19.0364 
 
 Surface and Volume Properties
  Accessible surface: 723.261  Positive charged surface: 521.767  Negative charged surface: 201.494  Volume: 391.875
  Hydrophobic surface: 579.018  Hydrophilic surface: 144.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.