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PUBCHEM-ZINC02003346

 MMsINC code: MMs02844856
Type: Ionized
Formula: C12H21N2O+
SMILES:   OC(C[NH2+]C(CC)C)c1ccc(N)cc1
InChI:   InChI=1/C12H20N2O/c1-3-9(2)14-8-12(15)10-4-6-11(13)7-5-10/h4-7,9,12,14-15H,3,8,13H2,1-2H3/p+1/t9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.313 g/mol  logS: -1.47552  SlogP: 0.7596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622076  Sterimol/B1: 2.62123  Sterimol/B2: 2.7026  Sterimol/B3: 4.30946
  Sterimol/B4: 5.38527  Sterimol/L: 15.0496 
 
 Surface and Volume Properties
  Accessible surface: 469.445  Positive charged surface: 342.858  Negative charged surface: 126.587  Volume: 233.5
  Hydrophobic surface: 320.277  Hydrophilic surface: 149.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02844855
PUBCHEM-ZINC02003346