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ASINEX-ZINC04850210

 MMsINC code: MMs00381350
Type: Neutral
Formula: C20H30N6O
SMILES:   O(C)c1ccccc1C(N1CCN(CC1)CC=C)c1nnnn1C(C)(C)C
InChI:   InChI=1/C20H30N6O/c1-6-11-24-12-14-25(15-13-24)18(16-9-7-8-10-17(16)27-5)19-21-22-23-26(19)20(2,3)4/h6-10,18H,1,11-15H2,2-5H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=263.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -2.27561  SlogP: 2.7367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210724  Sterimol/B1: 3.80891  Sterimol/B2: 4.07845  Sterimol/B3: 5.4313
  Sterimol/B4: 6.09743  Sterimol/L: 15.5953 
 
 Surface and Volume Properties
  Accessible surface: 600.896  Positive charged surface: 416.461  Negative charged surface: 152.123  Volume: 370.125
  Hydrophobic surface: 482.302  Hydrophilic surface: 118.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00381351
ASINEX-ZINC04850210