MMsINC Database Search


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MMsINC code: MMs02817534

Type: Neutral
Formula: C₁₈H₂₁N₂O+

SMILES:

OC(C)c1ccc[n+](c1)CCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H21N2O/c1-14(21)15-6-5-10-20(13-15)11-9-16-12-19(2)18-8-4-3-7-17(16)18/h3-8,10,12-14,21H,9,11H2,1-2H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1487 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -2.10787	SlogP: 3.48287	Reactive groups: 0

Topological Properties
Globularity: 0.0318021	Sterimol/B1: 2.23962	Sterimol/B2: 3.97838	Sterimol/B3: 4.11102
Sterimol/B4: 6.11084	Sterimol/L: 15.8785

Surface and Volume Properties
Accessible surface: 554.35	Positive charged surface: 388.745	Negative charged surface: 160.423	Volume: 298.125
Hydrophobic surface: 447.915	Hydrophilic surface: 106.435

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