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ASINEX-ZINC04967326

 MMsINC code: MMs00416146
Type: Neutral
Formula: C24H31N6+
SMILES:   [NH+]1(C2CCC1CN(CC2)c1nc(nc(-n2nc(cc2C)C)c1)C)Cc1ccccc1
InChI:   InChI=1/C24H30N6/c1-17-13-18(2)30(27-17)24-14-23(25-19(3)26-24)28-12-11-21-9-10-22(16-28)29(21)15-20-7-5-4-6-8-20/h4-8,13-14,21-22H,9-12,15-16H2,1-3H3/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.554 g/mol  logS: -4.15504  SlogP: 2.68016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885134  Sterimol/B1: 3.3358  Sterimol/B2: 3.7059  Sterimol/B3: 4.81274
  Sterimol/B4: 8.56122  Sterimol/L: 16.3711 
 
 Surface and Volume Properties
  Accessible surface: 665.206  Positive charged surface: 475.506  Negative charged surface: 189.699  Volume: 419.625
  Hydrophobic surface: 603.016  Hydrophilic surface: 62.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00416147
ASINEX-ZINC04967326