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ASINEX-ZINC04980196

 MMsINC code: MMs00420910
Type: Neutral
Formula: C22H32N5+
SMILES:   [NH+](CC(CNC=1n2nc(cc2N=C(C)C=1C)-c1cc(ccc1)C)(C)C)(C)C
InChI:   InChI=1/C22H31N5/c1-15-9-8-10-18(11-15)19-12-20-24-17(3)16(2)21(27(20)25-19)23-13-22(4,5)14-26(6)7/h8-12,23H,13-14H2,1-7H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.533 g/mol  logS: -4.39716  SlogP: 2.91332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672825  Sterimol/B1: 2.66078  Sterimol/B2: 3.56737  Sterimol/B3: 3.74323
  Sterimol/B4: 12.037  Sterimol/L: 14.675 
 
 Surface and Volume Properties
  Accessible surface: 679.717  Positive charged surface: 471.199  Negative charged surface: 208.518  Volume: 400.125
  Hydrophobic surface: 574.615  Hydrophilic surface: 105.102
 
 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


MMs00420911
ASINEX-ZINC04980196