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NANOSIN-ZINC04661852

 MMsINC code: MMs02209215
Type: Ionized
Formula: C12H20NO+
SMILES:   O(CCC(C[NH3+])c1ccccc1)CC
InChI:   InChI=1/C12H19NO/c1-2-14-9-8-12(10-13)11-6-4-3-5-7-11/h3-7,12H,2,8-10,13H2,1H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -1.63306  SlogP: 1.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105074  Sterimol/B1: 2.75313  Sterimol/B2: 3.42784  Sterimol/B3: 3.93303
  Sterimol/B4: 5.89302  Sterimol/L: 14.4939 
 
 Surface and Volume Properties
  Accessible surface: 457.461  Positive charged surface: 355.878  Negative charged surface: 101.583  Volume: 219
  Hydrophobic surface: 362.998  Hydrophilic surface: 94.463
 
 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:


MMs02209214
NANOSIN-ZINC04661852