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CHEMDIV-ZINC06921143

 MMsINC code: MMs01063463
Type: Neutral
Formula: C22H28N4O2
SMILES:   O(CCCNC(=O)c1c2n(nc1)C(C)=C(Cc1cc(ccc1)C)C(=N2)C)CC
InChI:   InChI=1/C22H28N4O2/c1-5-28-11-7-10-23-22(27)20-14-24-26-17(4)19(16(3)25-21(20)26)13-18-9-6-8-15(2)12-18/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.34739  SlogP: 3.92759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575849  Sterimol/B1: 3.8629  Sterimol/B2: 4.03842  Sterimol/B3: 5.00612
  Sterimol/B4: 5.63317  Sterimol/L: 22.0186 
 
 Surface and Volume Properties
  Accessible surface: 713.511  Positive charged surface: 482.033  Negative charged surface: 231.478  Volume: 386
  Hydrophobic surface: 609.087  Hydrophilic surface: 104.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.