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MMsINC code: MMs02011251

Type: Ionized
Formula: C₁₇H₂₄N₃O₂+

SMILES:

O=C(C(=O)NCCC[NH+](C)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C17H23N3O2/c1-12-15(13-8-5-6-9-14(13)20(12)4)16(21)17(22)18-10-7-11-19(2)3/h5-6,8-9H,7,10-11H2,1-4H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0673 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -2.43493	SlogP: 0.67942	Reactive groups: 0

Topological Properties
Globularity: 0.0548153	Sterimol/B1: 1.969	Sterimol/B2: 3.85052	Sterimol/B3: 4.05381
Sterimol/B4: 8.52925	Sterimol/L: 17.3804

Surface and Volume Properties
Accessible surface: 588.248	Positive charged surface: 438.912	Negative charged surface: 144.432	Volume: 315.25
Hydrophobic surface: 456.111	Hydrophilic surface: 132.137

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

search links for this molecule:

Parent related molecule:

MMs02011250
IFLAB-ZINC04062495