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PUBCHEM-ZINC05314697

 MMsINC code: MMs03237806
Type: Ionized
Formula: C16H24N3O2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ncc2c(CCCC2)c1C#N
InChI:   InChI=1/C16H23N3O2/c1-11(2)18-9-13(20)10-21-16-15(7-17)14-6-4-3-5-12(14)8-19-16/h8,11,13,18,20H,3-6,9-10H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -2.59653  SlogP: 0.543524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298334  Sterimol/B1: 2.85324  Sterimol/B2: 3.81697  Sterimol/B3: 4.82865
  Sterimol/B4: 4.92836  Sterimol/L: 18.4261 
 
 Surface and Volume Properties
  Accessible surface: 580.528  Positive charged surface: 441.429  Negative charged surface: 139.099  Volume: 300.125
  Hydrophobic surface: 410.03  Hydrophilic surface: 170.498
 
 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:


MMs03237805
PUBCHEM-ZINC05314697