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OAKWOOD-ZINC04312782

 MMsINC code: MMs02553064
Type: Ionized
Formula: C12H23N2O+
SMILES:   O=C(N1CCCCCC1)C1[NH2+]CCCC1
InChI:   InChI=1/C12H22N2O/c15-12(11-7-3-4-8-13-11)14-9-5-1-2-6-10-14/h11,13H,1-10H2/p+1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.329 g/mol  logS: -1.10974  SlogP: 0.5049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120841  Sterimol/B1: 2.28435  Sterimol/B2: 3.45657  Sterimol/B3: 4.46171
  Sterimol/B4: 4.65202  Sterimol/L: 12.9632 
 
 Surface and Volume Properties
  Accessible surface: 437.341  Positive charged surface: 372.857  Negative charged surface: 64.4842  Volume: 230
  Hydrophobic surface: 378.703  Hydrophilic surface: 58.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02553063
OAKWOOD-ZINC04312782