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MMsINC code: MMs03155548

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

Oc1ccccc1C[NH+]1CCC(CC1)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H23N3O2/c23-18-6-2-1-5-17(18)14-22-10-7-16(8-11-22)19(24)21-13-15-4-3-9-20-12-15/h1-6,9,12,16,23H,7-8,10-11,13-14H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5644 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -1.86118	SlogP: 1.4313	Reactive groups: 0

Topological Properties
Globularity: 0.0763818	Sterimol/B1: 2.82976	Sterimol/B2: 3.15067	Sterimol/B3: 4.76487
Sterimol/B4: 6.58063	Sterimol/L: 18.1785

Surface and Volume Properties
Accessible surface: 615.897	Positive charged surface: 449.592	Negative charged surface: 166.305	Volume: 333.125
Hydrophobic surface: 507.013	Hydrophilic surface: 108.884

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03155547
PUBCHEM-ZINC04682114