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MMsINC code: MMs01904153

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C(C[NH+]1CCCCC1C)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C18H24N2O/c1-12-7-8-15-16(10-12)19-14(3)18(15)17(21)11-20-9-5-4-6-13(20)2/h7-8,10,13,19H,4-6,9,11H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1989 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.72186	SlogP: 2.42474	Reactive groups: 0

Topological Properties
Globularity: 0.073635	Sterimol/B1: 2.93293	Sterimol/B2: 3.44804	Sterimol/B3: 4.38118
Sterimol/B4: 7.01153	Sterimol/L: 16.4322

Surface and Volume Properties
Accessible surface: 551.757	Positive charged surface: 380.382	Negative charged surface: 165.71	Volume: 305.75
Hydrophobic surface: 480.871	Hydrophilic surface: 70.886

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

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Parent related molecule:

MMs01904152
IBS-ZINC04871566