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ASINEX-ZINC02445943

 MMsINC code: MMs00271513
Type: Ionized
Formula: C12H18NO+
SMILES:   O1CCc2c(cccc2)C1C[NH2+]CC
InChI:   InChI=1/C12H17NO/c1-2-13-9-12-11-6-4-3-5-10(11)7-8-14-12/h3-6,12-13H,2,7-9H2,1H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.282 g/mol  logS: -1.75471  SlogP: 0.97917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692089  Sterimol/B1: 2.81271  Sterimol/B2: 3.55517  Sterimol/B3: 4.6521
  Sterimol/B4: 4.7349  Sterimol/L: 13.6237 
 
 Surface and Volume Properties
  Accessible surface: 431.122  Positive charged surface: 325.987  Negative charged surface: 105.135  Volume: 212.375
  Hydrophobic surface: 378.294  Hydrophilic surface: 52.828
 
 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:


MMs00271512
ASINEX-ZINC02445943