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ASINEX-ZINC04980198

 MMsINC code: MMs00420912
Type: Neutral
Formula: C22H32N5+
SMILES:   [NH+](CCCNC=1n2nc(cc2N=C(C)C=1C)-c1cc(ccc1)C)(CC)CC
InChI:   InChI=1/C22H31N5/c1-6-26(7-2)13-9-12-23-22-17(4)18(5)24-21-15-20(25-27(21)22)19-11-8-10-16(3)14-19/h8,10-11,14-15,23H,6-7,9,12-13H2,1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.533 g/mol  logS: -4.64804  SlogP: 3.05742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553213  Sterimol/B1: 2.16609  Sterimol/B2: 5.61663  Sterimol/B3: 6.24702
  Sterimol/B4: 8.41717  Sterimol/L: 15.7374 
 
 Surface and Volume Properties
  Accessible surface: 706.136  Positive charged surface: 485.828  Negative charged surface: 220.308  Volume: 399.125
  Hydrophobic surface: 606.184  Hydrophilic surface: 99.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00420913
ASINEX-ZINC04980198