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MMsINC code: MMs01951167

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

O=C(C[NH+]1CCCCC1C)c1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C17H22N2O/c1-12-6-7-16-14(9-12)15(10-18-16)17(20)11-19-8-4-3-5-13(19)2/h6-7,9-10,13,18H,3-5,8,11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5133 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -3.40847	SlogP: 2.11632	Reactive groups: 0

Topological Properties
Globularity: 0.0885804	Sterimol/B1: 2.22654	Sterimol/B2: 3.41675	Sterimol/B3: 4.899
Sterimol/B4: 7.37699	Sterimol/L: 15.4455

Surface and Volume Properties
Accessible surface: 530.787	Positive charged surface: 369.284	Negative charged surface: 156.657	Volume: 287.25
Hydrophobic surface: 439.568	Hydrophilic surface: 91.219

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

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:

MMs01951166
IBS-ZINC05477753