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ASINEX-ZINC04910323

 MMsINC code: MMs00403461
Type: Ionized
Formula: C20H25N6O2+
SMILES:   o1cccc1Cn1nnnc1C[NH+]1CCC(NC(=O)Cc2ccccc2)CC1
InChI:   InChI=1/C20H24N6O2/c27-20(13-16-5-2-1-3-6-16)21-17-8-10-25(11-9-17)15-19-22-23-24-26(19)14-18-7-4-12-28-18/h1-7,12,17H,8-11,13-15H2,(H,21,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.46 g/mol  logS: -2.98214  SlogP: 0.75337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13049  Sterimol/B1: 2.90774  Sterimol/B2: 3.46208  Sterimol/B3: 6.21709
  Sterimol/B4: 7.37337  Sterimol/L: 16.6833 
 
 Surface and Volume Properties
  Accessible surface: 667.629  Positive charged surface: 411.161  Negative charged surface: 222.688  Volume: 372.125
  Hydrophobic surface: 560.087  Hydrophilic surface: 107.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00403460
ASINEX-ZINC04910323