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CHEMDIV-ZINC06999988

 MMsINC code: MMs01069063
Type: Ionized
Formula: C13H22N3O2+
SMILES:   o1nc(c2CCCCCc12)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C13H21N3O2/c1-16(2)9-8-14-13(17)12-10-6-4-3-5-7-11(10)18-15-12/h3-9H2,1-2H3,(H,14,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -1.80781  SlogP: -0.18226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376514  Sterimol/B1: 2.52624  Sterimol/B2: 2.62299  Sterimol/B3: 3.75223
  Sterimol/B4: 5.75543  Sterimol/L: 16.059 
 
 Surface and Volume Properties
  Accessible surface: 504.481  Positive charged surface: 419.19  Negative charged surface: 85.2911  Volume: 261.125
  Hydrophobic surface: 374.731  Hydrophilic surface: 129.75
 
 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:


MMs01069062
CHEMDIV-ZINC06999988