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MMsINC code: MMs02491763

Type: Ionized
Formula: C₁₇H₂₀NO₂+

SMILES:

O1c2c3C45C(C([NH+](CC4)C)Cc3ccc2O)C=CCC15

InChI:

InChI=1/C17H19NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h2-3,5-6,11-12,14,19H,4,7-9H2,1H3/p+1/t11-,12+,14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2797 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -1.70734	SlogP: 0.81017	Reactive groups: 0

Topological Properties
Globularity: 0.358513	Sterimol/B1: 4.04953	Sterimol/B2: 4.15774	Sterimol/B3: 4.75021
Sterimol/B4: 5.20907	Sterimol/L: 11.6727

Surface and Volume Properties
Accessible surface: 450.651	Positive charged surface: 347.303	Negative charged surface: 103.347	Volume: 265.375
Hydrophobic surface: 336.8	Hydrophilic surface: 113.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02491762
NCID-ZINC05732876