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PUBCHEM-ZINC00642657

 MMsINC code: MMs02718841
Type: Neutral
Formula: C22H29N5O2
SMILES:   O(CC)c1ccc(-n2nc3c(C(=NN(CCN4CCCCC4)C3=O)C)c2C)cc1
InChI:   InChI=1/C22H29N5O2/c1-4-29-19-10-8-18(9-11-19)27-17(3)20-16(2)23-26(22(28)21(20)24-27)15-14-25-12-6-5-7-13-25/h8-11H,4-7,12-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -3.74267  SlogP: 3.24512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241788  Sterimol/B1: 3.01563  Sterimol/B2: 3.29809  Sterimol/B3: 3.30822
  Sterimol/B4: 7.5031  Sterimol/L: 22.8395 
 
 Surface and Volume Properties
  Accessible surface: 704.165  Positive charged surface: 494.012  Negative charged surface: 210.153  Volume: 390.875
  Hydrophobic surface: 590.715  Hydrophilic surface: 113.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02718842
PUBCHEM-ZINC00642657