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ASINEX-ZINC02470266

 MMsINC code: MMs00272084
Type: Ionized
Formula: C14H29N2O2+
SMILES:   O1CC[NH+](CC1)CC(=O)NC(CCCCC)(C)C
InChI:   InChI=1/C14H28N2O2/c1-4-5-6-7-14(2,3)15-13(17)12-16-8-10-18-11-9-16/h4-12H2,1-3H3,(H,15,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.398 g/mol  logS: -2.65715  SlogP: 0.3766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615293  Sterimol/B1: 2.75886  Sterimol/B2: 3.01234  Sterimol/B3: 4.76824
  Sterimol/B4: 4.80213  Sterimol/L: 18.3573 
 
 Surface and Volume Properties
  Accessible surface: 554.156  Positive charged surface: 461.957  Negative charged surface: 92.1981  Volume: 287.625
  Hydrophobic surface: 440  Hydrophilic surface: 114.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00272083
ASINEX-ZINC02470266