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PUBCHEM-ZINC02639068

 MMsINC code: MMs02908088
Type: Ionized
Formula: C14H17N2O+
SMILES:   OC(C[NH2+]Cc1ncccc1)c1ccccc1
InChI:   InChI=1/C14H16N2O/c17-14(12-6-2-1-3-7-12)11-15-10-13-8-4-5-9-16-13/h1-9,14-15,17H,10-11H2/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.303 g/mol  logS: -1.56113  SlogP: 1.2405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044359  Sterimol/B1: 2.55372  Sterimol/B2: 3.50602  Sterimol/B3: 4.12599
  Sterimol/B4: 4.2352  Sterimol/L: 16.2999 
 
 Surface and Volume Properties
  Accessible surface: 491.29  Positive charged surface: 339.239  Negative charged surface: 152.051  Volume: 241.25
  Hydrophobic surface: 425.133  Hydrophilic surface: 66.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02908087
PUBCHEM-ZINC02639068