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ASINEX-ZINC04393236

 MMsINC code: MMs00332512
Type: Ionized
Formula: C17H22N3O3+
SMILES:   o1c(nnc1C[NH+]1CC(CCC1)C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C17H21N3O3/c1-2-22-17(21)14-9-6-10-20(11-14)12-15-18-19-16(23-15)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/p+1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -4.07503  SlogP: 1.361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328351  Sterimol/B1: 2.55169  Sterimol/B2: 3.87528  Sterimol/B3: 3.9319
  Sterimol/B4: 4.03249  Sterimol/L: 20.9396 
 
 Surface and Volume Properties
  Accessible surface: 605.822  Positive charged surface: 414.796  Negative charged surface: 191.026  Volume: 311.375
  Hydrophobic surface: 469.353  Hydrophilic surface: 136.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00332511
ASINEX-ZINC04393236