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NIH-ZINC05686227

 MMsINC code: MMs02536899
Type: Ionized
Formula: C14H27N2O+
SMILES:   O=C1NCCCCC1[NH2+]C1CCC(CC1)CC
InChI:   InChI=1/C14H26N2O/c1-2-11-6-8-12(9-7-11)16-13-5-3-4-10-15-14(13)17/h11-13,16H,2-10H2,1H3,(H,15,17)/p+1/t11-,12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.383 g/mol  logS: -2.76139  SlogP: 1.1873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105111  Sterimol/B1: 3.68639  Sterimol/B2: 3.71617  Sterimol/B3: 4.03953
  Sterimol/B4: 4.14139  Sterimol/L: 14.8596 
 
 Surface and Volume Properties
  Accessible surface: 489.53  Positive charged surface: 389.107  Negative charged surface: 100.423  Volume: 264.5
  Hydrophobic surface: 389.474  Hydrophilic surface: 100.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02536898
NIH-ZINC05686227