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ASINEX-ZINC04538982

 MMsINC code: MMs00350384
Type: Neutral
Formula: C17H21N3O3
SMILES:   o1c(nnc1CN1CCC(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -4.09942  SlogP: 2.7781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532618  Sterimol/B1: 2.06984  Sterimol/B2: 3.53394  Sterimol/B3: 3.59172
  Sterimol/B4: 8.5911  Sterimol/L: 16.9913 
 
 Surface and Volume Properties
  Accessible surface: 596.822  Positive charged surface: 401.837  Negative charged surface: 194.984  Volume: 306.25
  Hydrophobic surface: 469.299  Hydrophilic surface: 127.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00350385
ASINEX-ZINC04538982