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ENAMINE-ZINC03425477

 MMsINC code: MMs01434159
Type: Neutral
Formula: C14H22N3O3+
SMILES:   O(C(=O)C1CCN(CC1)C(=O)CCn1cc[nH+]c1)CC
InChI:   InChI=1/C14H21N3O3/c1-2-20-14(19)12-3-8-17(9-4-12)13(18)5-7-16-10-6-15-11-16/h6,10-12H,2-5,7-9H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.348 g/mol  logS: -0.85146  SlogP: 0.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505009  Sterimol/B1: 2.48911  Sterimol/B2: 3.20082  Sterimol/B3: 3.77953
  Sterimol/B4: 7.10636  Sterimol/L: 17.0723 
 
 Surface and Volume Properties
  Accessible surface: 553.576  Positive charged surface: 470.214  Negative charged surface: 83.3626  Volume: 282.625
  Hydrophobic surface: 357.875  Hydrophilic surface: 195.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01434160
ENAMINE-ZINC03425477