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ASINEX-ZINC00115761

 MMsINC code: MMs00077265
Type: Ionized
Formula: C12H19N2O2+
SMILES:   o1cccc1C(=O)N1CC[NH+](CC1)C(C)C
InChI:   InChI=1/C12H18N2O2/c1-10(2)13-5-7-14(8-6-13)12(15)11-4-3-9-16-11/h3-4,9-10H,5-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.296 g/mol  logS: -1.85335  SlogP: 0.0287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100895  Sterimol/B1: 3.37082  Sterimol/B2: 3.80128  Sterimol/B3: 4.06935
  Sterimol/B4: 4.40041  Sterimol/L: 14.2135 
 
 Surface and Volume Properties
  Accessible surface: 451.839  Positive charged surface: 314.626  Negative charged surface: 137.213  Volume: 233.125
  Hydrophobic surface: 360.242  Hydrophilic surface: 91.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00077264
ASINEX-ZINC00115761