MMsINC Database Search


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MMsINC code: MMs00278447

Type: Neutral
Formula: C₁₈H₂₁N₂O₂+

SMILES:

O(CC(O)Cn1c2c([n+](c1)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H21N2O2/c1-14-7-9-16(10-8-14)22-12-15(21)11-20-13-19(2)17-5-3-4-6-18(17)20/h3-10,13,15,21H,11-12H2,1-2H3/q+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5408 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -3.68431	SlogP: 2.83972	Reactive groups: 0

Topological Properties
Globularity: 0.0462721	Sterimol/B1: 3.26046	Sterimol/B2: 4.31614	Sterimol/B3: 4.71778
Sterimol/B4: 5.18902	Sterimol/L: 17.6449

Surface and Volume Properties
Accessible surface: 583.085	Positive charged surface: 399.923	Negative charged surface: 183.162	Volume: 303.25
Hydrophobic surface: 484.599	Hydrophilic surface: 98.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.