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MMsINC code: MMs01904247

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C(C[NH+]1CCC(CC1)C)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C18H24N2O/c1-12-6-8-20(9-7-12)11-17(21)18-14(3)19-16-10-13(2)4-5-15(16)18/h4-5,10,12,19H,6-9,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3767 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.90987	SlogP: 2.28224	Reactive groups: 0

Topological Properties
Globularity: 0.0383825	Sterimol/B1: 2.83245	Sterimol/B2: 3.25585	Sterimol/B3: 3.2941
Sterimol/B4: 7.32891	Sterimol/L: 17.5617

Surface and Volume Properties
Accessible surface: 558.617	Positive charged surface: 393.691	Negative charged surface: 159.915	Volume: 305.375
Hydrophobic surface: 473.22	Hydrophilic surface: 85.397

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

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:

MMs01904246
IBS-ZINC04871832