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PUBCHEM-ZINC05794991

 MMsINC code: MMs03389477
Type: Neutral
Formula: C22H30N6O3
SMILES:   O1CCCC1CN(C(=O)Cn1nc(nn1)-c1ccc(cc1)C)CC(=O)NC1CCCC1
InChI:   InChI=1/C22H30N6O3/c1-16-8-10-17(11-9-16)22-24-26-28(25-22)15-21(30)27(13-19-7-4-12-31-19)14-20(29)23-18-5-2-3-6-18/h8-11,18-19H,2-7,12-15H2,1H3,(H,23,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.521 g/mol  logS: -4.27914  SlogP: 1.98132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502762  Sterimol/B1: 3.09833  Sterimol/B2: 3.87043  Sterimol/B3: 5.30996
  Sterimol/B4: 9.73301  Sterimol/L: 19.055 
 
 Surface and Volume Properties
  Accessible surface: 771.163  Positive charged surface: 522.002  Negative charged surface: 249.161  Volume: 416
  Hydrophobic surface: 640.738  Hydrophilic surface: 130.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.