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ASINEX-ZINC04860134

 MMsINC code: MMs00387134
Type: Ionized
Formula: C24H31N6+
SMILES:   [NH+]12C(CCC1)CN(CC2)C(c1ccc(cc1)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C24H30N6/c1-19-9-11-21(12-10-19)23(29-17-16-28-14-5-8-22(28)18-29)24-25-26-27-30(24)15-13-20-6-3-2-4-7-20/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3/p+1/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.554 g/mol  logS: -3.57865  SlogP: 2.03839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224402  Sterimol/B1: 2.22946  Sterimol/B2: 4.18757  Sterimol/B3: 6.64553
  Sterimol/B4: 11.4471  Sterimol/L: 15.7657 
 
 Surface and Volume Properties
  Accessible surface: 703.345  Positive charged surface: 458.812  Negative charged surface: 210.826  Volume: 415.875
  Hydrophobic surface: 640.65  Hydrophilic surface: 62.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00387132
ASINEX-ZINC04860134