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MMsINC code: MMs00725187

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(Cc1ccccc1)c1ccc(OCCC[NH2+]C)cc1

InChI:

InChI=1/C17H21NO2/c1-18-12-5-13-19-16-8-10-17(11-9-16)20-14-15-6-3-2-4-7-15/h2-4,6-11,18H,5,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2813 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.19786	SlogP: 2.4941	Reactive groups: 0

Topological Properties
Globularity: 0.0272863	Sterimol/B1: 2.22344	Sterimol/B2: 3.63953	Sterimol/B3: 3.64561
Sterimol/B4: 5.31223	Sterimol/L: 21.2044

Surface and Volume Properties
Accessible surface: 590.184	Positive charged surface: 422.965	Negative charged surface: 167.219	Volume: 293.375
Hydrophobic surface: 514.134	Hydrophilic surface: 76.05

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:

MMs00725186
CHEMBRIDGE-ZINC02844377