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MMsINC code: MMs02632945

Type: Ionized
Formula: C₁₉H₂₆N₃O+

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)C[NH+]1CC(CC(C1)C)C

InChI:

InChI=1/C19H25N3O/c1-13-8-14(2)11-22(10-13)12-19(23)21-18-9-15(3)20-17-7-5-4-6-16(17)18/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,20,21,23)/p+1/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6433 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -3.52009	SlogP: 2.04252	Reactive groups: 0

Topological Properties
Globularity: 0.0851478	Sterimol/B1: 2.10064	Sterimol/B2: 3.00661	Sterimol/B3: 5.56988
Sterimol/B4: 8.67482	Sterimol/L: 17.0079

Surface and Volume Properties
Accessible surface: 602.42	Positive charged surface: 423.829	Negative charged surface: 173.423	Volume: 328.5
Hydrophobic surface: 502.73	Hydrophilic surface: 99.69

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

MMs02632944
PUBCHEM-ZINC00104307