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ASINEX-ZINC04316512

 MMsINC code: MMs00325254
Type: Neutral
Formula: C22H28N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1cc(ccc1C)C)N1CCN(CC1)CC=C)C
InChI:   InChI=1/C22H28N6O2/c1-5-8-26-9-11-27(12-10-26)21-23-19-18(20(29)24-22(30)25(19)4)28(21)14-17-13-15(2)6-7-16(17)3/h5-7,13H,1,8-12,14H2,2-4H3,(H,24,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -4.58217  SlogP: 2.42224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145918  Sterimol/B1: 2.38358  Sterimol/B2: 2.54814  Sterimol/B3: 5.80728
  Sterimol/B4: 10.5496  Sterimol/L: 16.1209 
 
 Surface and Volume Properties
  Accessible surface: 654.561  Positive charged surface: 464.656  Negative charged surface: 189.905  Volume: 398
  Hydrophobic surface: 461.705  Hydrophilic surface: 192.856
 
 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


MMs00325255
ASINEX-ZINC04316512