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MMsINC code: MMs00838741

Type: Ionized
Formula: C₁₉H₂₆N₃O₂+

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)C[NH+]1CCCC1)C

InChI:

InChI=1/C19H25N3O2/c1-20-11-8-16-15-6-2-3-7-17(15)22(18(16)19(20)24)13-14(23)12-21-9-4-5-10-21/h2-3,6-7,14,23H,4-5,8-13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8716 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -2.16906	SlogP: 0.57537	Reactive groups: 0

Topological Properties
Globularity: 0.0556097	Sterimol/B1: 1.969	Sterimol/B2: 3.29358	Sterimol/B3: 3.40641
Sterimol/B4: 10.8292	Sterimol/L: 15.0732

Surface and Volume Properties
Accessible surface: 589.829	Positive charged surface: 471.936	Negative charged surface: 112.058	Volume: 334.125
Hydrophobic surface: 519.06	Hydrophilic surface: 70.769

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:

MMs00838740
CHEMDIV-ZINC00202097