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ASINEX-ZINC04856348

 MMsINC code: MMs00385101
Type: Neutral
Formula: C23H30N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(C(C)C)c2nnnn2Cc2ccccc2)cc1
InChI:   InChI=1/C23H30N6O/c1-18(2)22(23-24-25-26-29(23)17-19-7-5-4-6-8-19)28-15-13-27(14-16-28)20-9-11-21(30-3)12-10-20/h4-12,18,22H,13-17H2,1-3H3/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -3.35236  SlogP: 3.6112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100039  Sterimol/B1: 2.22728  Sterimol/B2: 2.52644  Sterimol/B3: 6.95178
  Sterimol/B4: 10.0033  Sterimol/L: 17.4567 
 
 Surface and Volume Properties
  Accessible surface: 666.278  Positive charged surface: 426.655  Negative charged surface: 206.858  Volume: 405.875
  Hydrophobic surface: 575.841  Hydrophilic surface: 90.437
 
 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


MMs00385102
ASINEX-ZINC04856348