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MMsINC code: MMs00882664

Type: Ionized
Formula: C₁₈H₂₆N₃O+

SMILES:

O1CC[NH+](CC1)CCCNc1nc2cc(ccc2cc1C)C

InChI:

InChI=1/C18H25N3O/c1-14-4-5-16-13-15(2)18(20-17(16)12-14)19-6-3-7-21-8-10-22-11-9-21/h4-5,12-13H,3,6-11H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7204 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -3.08228	SlogP: 1.56874	Reactive groups: 0

Topological Properties
Globularity: 0.0241354	Sterimol/B1: 2.15113	Sterimol/B2: 3.17901	Sterimol/B3: 3.22167
Sterimol/B4: 9.0553	Sterimol/L: 17.8368

Surface and Volume Properties
Accessible surface: 607.26	Positive charged surface: 463.643	Negative charged surface: 137.743	Volume: 318.125
Hydrophobic surface: 536.969	Hydrophilic surface: 70.291

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

MMs00882663
CHEMDIV-ZINC02502205