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MMsINC code: MMs02301908

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

OCC[NH+](C(c1ccccc1)c1ccccc1)CCO

InChI:

InChI=1/C17H21NO2/c19-13-11-18(12-14-20)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5028 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -2.59476	SlogP: 0.741	Reactive groups: 0

Topological Properties
Globularity: 0.290968	Sterimol/B1: 2.47227	Sterimol/B2: 3.75348	Sterimol/B3: 4.16143
Sterimol/B4: 9.33946	Sterimol/L: 11.7975

Surface and Volume Properties
Accessible surface: 510.574	Positive charged surface: 351.786	Negative charged surface: 158.788	Volume: 291.25
Hydrophobic surface: 436.405	Hydrophilic surface: 74.169

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02301907
NCID-ZINC01665767