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NCID-ZINC01605590

 MMsINC code: MMs02257792
Type: Ionized
Formula: C15H28N3O2+
SMILES:   O=C(N(C(=O)NC1CCCCC1)C1CCCCC1)C[NH3+]
InChI:   InChI=1/C15H27N3O2/c16-11-14(19)18(13-9-5-2-6-10-13)15(20)17-12-7-3-1-4-8-12/h12-13H,1-11,16H2,(H,17,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.38318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.408 g/mol  logS: -2.4949  SlogP: 1.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102833  Sterimol/B1: 3.51163  Sterimol/B2: 4.05447  Sterimol/B3: 4.54514
  Sterimol/B4: 7.19329  Sterimol/L: 13.9657 
 
 Surface and Volume Properties
  Accessible surface: 545.355  Positive charged surface: 456.432  Negative charged surface: 88.9228  Volume: 293.25
  Hydrophobic surface: 428.776  Hydrophilic surface: 116.579
 
 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:


MMs02257791
NCID-ZINC01605590