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ASINEX-ZINC01341222

 MMsINC code: MMs00239945
Type: Neutral
Formula: C26H32N5+
SMILES:   [NH+](CC(CNC=1n2nc(cc2N=C(C=1)c1ccccc1)-c1ccc(cc1)C)(C)C)(C)
C
InChI:   InChI=1/C26H31N5/c1-19-11-13-21(14-12-19)23-16-25-28-22(20-9-7-6-8-10-20)15-24(31(25)29-23)27-17-26(2,3)18-30(4)5/h6-16,27H,17-18H2,1-5H3/p+1

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Potential Energy
Epot(MMFF94)=120.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.577 g/mol  logS: -6.14075  SlogP: 3.55162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456984  Sterimol/B1: 3.24844  Sterimol/B2: 4.27677  Sterimol/B3: 4.4043
  Sterimol/B4: 10.9487  Sterimol/L: 18.1605 
 
 Surface and Volume Properties
  Accessible surface: 772.981  Positive charged surface: 515.249  Negative charged surface: 257.731  Volume: 444.75
  Hydrophobic surface: 665.973  Hydrophilic surface: 107.008
 
 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


MMs00239946
ASINEX-ZINC01341222