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PUBCHEM-ZINC05453162

 MMsINC code: MMs03273499
Type: Ionized
Formula: C12H21N2O2+
SMILES:   o1cccc1C(=O)NCCC[NH+](CC)CC
InChI:   InChI=1/C12H20N2O2/c1-3-14(4-2)9-6-8-13-12(15)11-7-5-10-16-11/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,13,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.32684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.312 g/mol  logS: -2.01227  SlogP: 0.3242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715291  Sterimol/B1: 2.28316  Sterimol/B2: 2.50357  Sterimol/B3: 4.46214
  Sterimol/B4: 6.65861  Sterimol/L: 15.2866 
 
 Surface and Volume Properties
  Accessible surface: 498.269  Positive charged surface: 347.208  Negative charged surface: 151.062  Volume: 245.5
  Hydrophobic surface: 382.004  Hydrophilic surface: 116.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03273498
PUBCHEM-ZINC05453162