MMsINC Database Search


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MMsINC code: MMs03211412

Type: Neutral
Formula: C₁₂H₁₈N₃O+

SMILES:

O(CC)c1cc(N(CC)CC)ccc1[N+]#N

InChI:

InChI=1/C12H18N3O/c1-4-15(5-2)10-7-8-11(14-13)12(9-10)16-6-3/h7-9H,4-6H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2243 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -2.38492	SlogP: 3.41608	Reactive groups: 0

Topological Properties
Globularity: 0.0920084	Sterimol/B1: 2.14934	Sterimol/B2: 4.37361	Sterimol/B3: 5.31157
Sterimol/B4: 5.56437	Sterimol/L: 12.8117

Surface and Volume Properties
Accessible surface: 467.889	Positive charged surface: 301.667	Negative charged surface: 166.222	Volume: 230.25
Hydrophobic surface: 316.182	Hydrophilic surface: 151.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.