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IBS-ZINC00712020

 MMsINC code: MMs01757419
Type: Ionized
Formula: C15H22N3O2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ncc2c(CCC2)c1C#N
InChI:   InChI=1/C15H21N3O2/c1-10(2)17-8-12(19)9-20-15-14(6-16)13-5-3-4-11(13)7-18-15/h7,10,12,17,19H,3-5,8-9H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -2.08131  SlogP: 0.153424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268055  Sterimol/B1: 2.43812  Sterimol/B2: 3.10578  Sterimol/B3: 3.55667
  Sterimol/B4: 6.60966  Sterimol/L: 17.7498 
 
 Surface and Volume Properties
  Accessible surface: 556.472  Positive charged surface: 419.094  Negative charged surface: 137.378  Volume: 283
  Hydrophobic surface: 386.043  Hydrophilic surface: 170.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01757418
IBS-ZINC00712020