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MMsINC code: MMs03458440

Type: Ionized
Formula: C₁₉H₂₇N₂O+

SMILES:

OCCC1CC2[NH+](CC1CC)CCc1c2[nH]c2c1cccc2

InChI:

InChI=1/C19H26N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,13-14,18,20,22H,2,7-12H2,1H3/p+1/t13-,14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1617 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -3.20356	SlogP: 2.17397	Reactive groups: 0

Topological Properties
Globularity: 0.0481972	Sterimol/B1: 2.64221	Sterimol/B2: 2.75113	Sterimol/B3: 3.4995
Sterimol/B4: 8.32125	Sterimol/L: 15.8328

Surface and Volume Properties
Accessible surface: 559.614	Positive charged surface: 413.669	Negative charged surface: 140.051	Volume: 316.875
Hydrophobic surface: 451.619	Hydrophilic surface: 107.995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03458439
PUBCHEM-ZINC05954456