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CHEMDIV-ZINC04659353

 MMsINC code: MMs00939848
Type: Neutral
Formula: C22H28N6O2
SMILES:   O(C)c1ccc(-n2ncc3c2ncnc3N2CC(CCC2)C(=O)N(CC)CC)cc1
InChI:   InChI=1/C22H28N6O2/c1-4-26(5-2)22(29)16-7-6-12-27(14-16)20-19-13-25-28(21(19)24-15-23-20)17-8-10-18(30-3)11-9-17/h8-11,13,15-16H,4-7,12,14H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -4.37174  SlogP: 2.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370777  Sterimol/B1: 2.30089  Sterimol/B2: 3.17305  Sterimol/B3: 5.65724
  Sterimol/B4: 6.04373  Sterimol/L: 21.9329 
 
 Surface and Volume Properties
  Accessible surface: 698.363  Positive charged surface: 514.128  Negative charged surface: 179.435  Volume: 397.25
  Hydrophobic surface: 550.915  Hydrophilic surface: 147.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.