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PUBCHEM-ZINC05760548

 MMsINC code: MMs03373956
Type: Ionized
Formula: C15H20N3O2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1c2cc([nH]c2ccc1)C#N
InChI:   InChI=1/C15H19N3O2/c1-10(2)17-8-12(19)9-20-15-5-3-4-14-13(15)6-11(7-16)18-14/h3-6,10,12,17-19H,8-9H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -2.42344  SlogP: 0.751084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284049  Sterimol/B1: 2.97599  Sterimol/B2: 3.64724  Sterimol/B3: 4.72578
  Sterimol/B4: 6.27318  Sterimol/L: 17.0892 
 
 Surface and Volume Properties
  Accessible surface: 558.89  Positive charged surface: 367.366  Negative charged surface: 185.652  Volume: 280
  Hydrophobic surface: 357.824  Hydrophilic surface: 201.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03373955
PUBCHEM-ZINC05760548