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MMsINC code: MMs03958081

Type: Ionized
Formula: C₁₈H₂₂N₃O₃+

SMILES:

o1c2c(nc1C1CC[NH+](CC1)C1CC(=O)N(CC)C1=O)cccc2

InChI:

InChI=1/C18H21N3O3/c1-2-21-16(22)11-14(18(21)23)20-9-7-12(8-10-20)17-19-13-5-3-4-6-15(13)24-17/h3-6,12,14H,2,7-11H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7195 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -2.99404	SlogP: 0.7375	Reactive groups: 0

Topological Properties
Globularity: 0.0695168	Sterimol/B1: 2.31522	Sterimol/B2: 3.46936	Sterimol/B3: 4.17871
Sterimol/B4: 6.71888	Sterimol/L: 17.4297

Surface and Volume Properties
Accessible surface: 571.587	Positive charged surface: 384.595	Negative charged surface: 186.992	Volume: 319.375
Hydrophobic surface: 433.498	Hydrophilic surface: 138.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03958080
VITASM-ZINC04699935