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CHEMDIV-ZINC06799757

 MMsINC code: MMs01028243
Type: Neutral
Formula: C22H34N6O2
SMILES:   O=C1N(N=Cn2c1ccc2)C(C(=O)NCCCN1CCN(CC1)C1CCCCC1)C
InChI:   InChI=1/C22H34N6O2/c1-18(28-22(30)20-9-5-12-27(20)17-24-28)21(29)23-10-6-11-25-13-15-26(16-14-25)19-7-3-2-4-8-19/h5,9,12,17-19H,2-4,6-8,10-11,13-16H2,1H3,(H,23,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -2.6716  SlogP: 1.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359191  Sterimol/B1: 2.0054  Sterimol/B2: 2.95735  Sterimol/B3: 5.83886
  Sterimol/B4: 6.0487  Sterimol/L: 23.6566 
 
 Surface and Volume Properties
  Accessible surface: 736.157  Positive charged surface: 553.482  Negative charged surface: 182.675  Volume: 415.875
  Hydrophobic surface: 588.66  Hydrophilic surface: 147.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01028244
CHEMDIV-ZINC06799757