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MMsINC code: MMs01956167

Type: Ionized
Formula: C₁₈H₂₆N₃O+

SMILES:

O=C(C(N1CC[NH+](CC1)CC)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H25N3O/c1-4-20-9-11-21(12-10-20)14(3)18(22)17-13(2)19-16-8-6-5-7-15(16)17/h5-8,14,19H,4,9-12H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8823 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -2.86773	SlogP: 1.26792	Reactive groups: 0

Topological Properties
Globularity: 0.245895	Sterimol/B1: 2.49711	Sterimol/B2: 4.21706	Sterimol/B3: 4.65161
Sterimol/B4: 7.70838	Sterimol/L: 13.6604

Surface and Volume Properties
Accessible surface: 559.049	Positive charged surface: 391.111	Negative charged surface: 164.881	Volume: 319.375
Hydrophobic surface: 445.434	Hydrophilic surface: 113.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01956166
IBS-ZINC05562267