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NANOSIN-ZINC04645040

 MMsINC code: MMs02208747
Type: Ionized
Formula: C13H19N2O+
SMILES:   OC(C[NH2+]C(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H18N2O/c1-9(2)14-8-13(16)11-7-15-12-6-4-3-5-10(11)12/h3-7,9,13-16H,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)=30.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.308 g/mol  logS: -1.84277  SlogP: 1.2686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718464  Sterimol/B1: 3.07108  Sterimol/B2: 3.394  Sterimol/B3: 3.84316
  Sterimol/B4: 5.26601  Sterimol/L: 14.6267 
 
 Surface and Volume Properties
  Accessible surface: 470.412  Positive charged surface: 318.432  Negative charged surface: 146.861  Volume: 235.75
  Hydrophobic surface: 336.408  Hydrophilic surface: 134.004
 
 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:


MMs02208746
NANOSIN-ZINC04645040