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MMsINC code: MMs01904147

Type: Ionized
Formula: C₁₉H₂₇N₂O+

SMILES:

O=C(C[NH+]1CCCCC1CC)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C19H26N2O/c1-4-15-7-5-6-10-21(15)12-18(22)19-14(3)20-17-11-13(2)8-9-16(17)19/h8-9,11,15,20H,4-7,10,12H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6151 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -3.92363	SlogP: 2.81484	Reactive groups: 0

Topological Properties
Globularity: 0.105122	Sterimol/B1: 2.29694	Sterimol/B2: 4.54118	Sterimol/B3: 5.12374
Sterimol/B4: 6.35387	Sterimol/L: 16.2293

Surface and Volume Properties
Accessible surface: 573.803	Positive charged surface: 391.552	Negative charged surface: 176.514	Volume: 324.25
Hydrophobic surface: 504.59	Hydrophilic surface: 69.213

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:

MMs01904146
IBS-ZINC04871561