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MMsINC code: MMs01725142

Type: Ionized
Formula: C₂₀H₂₆N₃O+

SMILES:

O=C(N(CC)CC)C1C=C2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1

InChI:

InChI=1/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/p+1/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5931 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -2.84744	SlogP: 1.48887	Reactive groups: 0

Topological Properties
Globularity: 0.109973	Sterimol/B1: 2.48565	Sterimol/B2: 4.77084	Sterimol/B3: 5.39432
Sterimol/B4: 6.47979	Sterimol/L: 15.109

Surface and Volume Properties
Accessible surface: 577	Positive charged surface: 413.24	Negative charged surface: 159.359	Volume: 337.625
Hydrophobic surface: 422.834	Hydrophilic surface: 154.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01725141
FDA-ZINC00403013