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PUBCHEM-ZINC02017061

 MMsINC code: MMs02852891
Type: Ionized
Formula: C13H19N2O+
SMILES:   OC(CC[NH+](C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H18N2O/c1-15(2)8-7-13(16)11-9-14-12-6-4-3-5-10(11)12/h3-6,9,13-14,16H,7-8H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.308 g/mol  logS: -1.52107  SlogP: 0.8314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848826  Sterimol/B1: 3.17298  Sterimol/B2: 3.30754  Sterimol/B3: 4.41027
  Sterimol/B4: 4.55172  Sterimol/L: 14.3185 
 
 Surface and Volume Properties
  Accessible surface: 471.499  Positive charged surface: 354.787  Negative charged surface: 112.716  Volume: 235
  Hydrophobic surface: 331.672  Hydrophilic surface: 139.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02852890
PUBCHEM-ZINC02017061