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MMsINC code: MMs02140893

Type: Ionized
Formula: C₁₇H₂₄N₃O₂+

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)N(C)C1CC[NH+](CC1)C

InChI:

InChI=1/C17H23N3O2/c1-19-8-6-13(7-9-19)20(2)17(21)16-11-12-10-14(22-3)4-5-15(12)18-16/h4-5,10-11,13,18H,6-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4777 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -2.3441	SlogP: 0.9256	Reactive groups: 0

Topological Properties
Globularity: 0.0280831	Sterimol/B1: 3.07526	Sterimol/B2: 3.68871	Sterimol/B3: 3.94884
Sterimol/B4: 4.16545	Sterimol/L: 19.4234

Surface and Volume Properties
Accessible surface: 572.982	Positive charged surface: 449.341	Negative charged surface: 118.003	Volume: 310.375
Hydrophobic surface: 470.19	Hydrophilic surface: 102.792

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

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Parent related molecule:

MMs02140892
MAYBRIDGE-ZINC00147249