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MMsINC code: MMs01962954

Type: Ionized
Formula: C₁₇H₂₄NO₂+

SMILES:

O(CC)c1ccc2c(cccc2)c1C[NH2+]C(CO)(C)C

InChI:

InChI=1/C17H23NO2/c1-4-20-16-10-9-13-7-5-6-8-14(13)15(16)11-18-17(2,3)12-19/h5-10,18-19H,4,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0629 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -3.80834	SlogP: 2.3392	Reactive groups: 0

Topological Properties
Globularity: 0.0800643	Sterimol/B1: 2.54919	Sterimol/B2: 3.19244	Sterimol/B3: 4.01981
Sterimol/B4: 8.26887	Sterimol/L: 14.4921

Surface and Volume Properties
Accessible surface: 527.042	Positive charged surface: 347.848	Negative charged surface: 167.165	Volume: 294.375
Hydrophobic surface: 421.682	Hydrophilic surface: 105.36

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01962953
IBS-ZINC06662580