MMsINC Database Search


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MMsINC code: MMs01342355

Type: Neutral
Formula: C₁₆H₁₆N₃O+

SMILES:

O=C(N(CC#N)c1ccc(cc1)C)C[n+]1ccccc1

InChI:

InChI=1/C16H16N3O/c1-14-5-7-15(8-6-14)19(12-9-17)16(20)13-18-10-3-2-4-11-18/h2-8,10-11H,12-13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1145 kcal/mol

Physical Properties
Molecular Weight: 266.324 g/mol	logS: -2.73809	SlogP: 2.1057	Reactive groups: 0

Topological Properties
Globularity: 0.122304	Sterimol/B1: 2.50303	Sterimol/B2: 3.71268	Sterimol/B3: 4.22234
Sterimol/B4: 7.03298	Sterimol/L: 15.0618

Surface and Volume Properties
Accessible surface: 519.348	Positive charged surface: 320.785	Negative charged surface: 198.562	Volume: 270.875
Hydrophobic surface: 394.032	Hydrophilic surface: 125.316

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