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MMsINC code: MMs01955810

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

O=C(C([NH+]1CCCCC1C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H22N2O/c1-12-7-5-6-10-19(12)13(2)17(20)15-11-18-16-9-4-3-8-14(15)16/h3-4,8-9,11-13,18H,5-7,10H2,1-2H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1901 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -3.26176	SlogP: 2.1964	Reactive groups: 0

Topological Properties
Globularity: 0.0813785	Sterimol/B1: 2.28335	Sterimol/B2: 2.37854	Sterimol/B3: 5.18289
Sterimol/B4: 6.473	Sterimol/L: 15.2361

Surface and Volume Properties
Accessible surface: 519.33	Positive charged surface: 345.92	Negative charged surface: 167.628	Volume: 288.75
Hydrophobic surface: 419.8	Hydrophilic surface: 99.53

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

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:

MMs01955809
IBS-ZINC05557346