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ASINEX-ZINC04538982

 MMsINC code: MMs00350385
Type: Ionized
Formula: C17H22N3O3+
SMILES:   o1c(nnc1C[NH+]1CCC(CC1)C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C17H21N3O3/c1-2-22-17(21)14-8-10-20(11-9-14)12-15-18-19-16(23-15)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9935 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: 0.0417474  Sterimol/B1: 2.32388  Sterimol/B2: 2.7695  Sterimol/B3: 4.24796
  Sterimol/B4: 6.80047  Sterimol/L: 20.0466 
 
 Surface and Volume Properties
  Accessible surface: 602.499  Positive charged surface: 414.841  Negative charged surface: 187.658  Volume: 316.5
  Hydrophobic surface: 462.658  Hydrophilic surface: 139.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00350384
ASINEX-ZINC04538982