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PHARMEK-ZINC01280615

 MMsINC code: MMs02620769
Type: Ionized
Formula: C13H18N3O2+
SMILES:   O(C)c1c2[nH]cc(c2c(NC(=O)C)cc1)CC[NH3+]
InChI:   InChI=1/C13H17N3O2/c1-8(17)16-10-3-4-11(18-2)13-12(10)9(5-6-14)7-15-13/h3-4,7,15H,5-6,14H2,1-2H3,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -1.63661  SlogP: 0.91927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059856  Sterimol/B1: 2.52021  Sterimol/B2: 2.55977  Sterimol/B3: 3.40211
  Sterimol/B4: 8.42905  Sterimol/L: 13.5069 
 
 Surface and Volume Properties
  Accessible surface: 483.114  Positive charged surface: 361.961  Negative charged surface: 116.595  Volume: 247.375
  Hydrophobic surface: 318.436  Hydrophilic surface: 164.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02620768
PHARMEK-ZINC01280615