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MMsINC code: MMs01955802

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C(C([NH+]1CC(CC(C1)C)C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H24N2O/c1-12-8-13(2)11-20(10-12)14(3)18(21)16-9-19-17-7-5-4-6-15(16)17/h4-7,9,12-14,19H,8,10-11H2,1-3H3/p+1/t12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7896 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.33809	SlogP: 2.2999	Reactive groups: 0

Topological Properties
Globularity: 0.0747133	Sterimol/B1: 2.21333	Sterimol/B2: 3.53879	Sterimol/B3: 3.55912
Sterimol/B4: 7.17821	Sterimol/L: 16.3427

Surface and Volume Properties
Accessible surface: 542.173	Positive charged surface: 369.178	Negative charged surface: 166.762	Volume: 306.75
Hydrophobic surface: 427.192	Hydrophilic surface: 114.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01955801
IBS-ZINC05557329