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MMsINC code: MMs01869233

Type: Ionized
Formula: C₁₈H₂₂NO₂+

SMILES:

O1Cc2c(COC1C[NH2+]CCc1ccccc1)cccc2

InChI:

InChI=1/C18H21NO2/c1-2-6-15(7-3-1)10-11-19-12-18-20-13-16-8-4-5-9-17(16)14-21-18/h1-9,18-19H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2505 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -3.21877	SlogP: 2.39837	Reactive groups: 0

Topological Properties
Globularity: 0.103064	Sterimol/B1: 3.87084	Sterimol/B2: 4.02195	Sterimol/B3: 4.05897
Sterimol/B4: 4.96175	Sterimol/L: 16.7455

Surface and Volume Properties
Accessible surface: 567.856	Positive charged surface: 391.818	Negative charged surface: 176.038	Volume: 299.5
Hydrophobic surface: 508.944	Hydrophilic surface: 58.912

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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Parent related molecule:

MMs01869232
IBS-ZINC02471626