MMsINC Database Search


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MMsINC code: MMs00431624

Type: Neutral
Formula: C₁₉H₂₀NO₂+

SMILES:

O(CC)c1cc(ccc1OCC#C)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C19H20NO2/c1-4-14-22-18-9-8-17(15-19(18)21-5-2)7-6-16-10-12-20(3)13-11-16/h1,6-13,15H,5,14H2,2-3H3/q+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1675 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -4.21716	SlogP: 3.45141	Reactive groups: 0

Topological Properties
Globularity: 0.00716319	Sterimol/B1: 2.37828	Sterimol/B2: 2.50331	Sterimol/B3: 2.50705
Sterimol/B4: 8.60695	Sterimol/L: 19.4986

Surface and Volume Properties
Accessible surface: 610.527	Positive charged surface: 396.852	Negative charged surface: 213.676	Volume: 312.25
Hydrophobic surface: 489.41	Hydrophilic surface: 121.117

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.