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MMsINC code: MMs03020938

Type: Ionized
Formula: C₁₄H₂₄N₃O₃+

SMILES:

O(CC(O)CNCC[NH+](C)C)c1ccccc1C(=O)N

InChI:

InChI=1/C14H23N3O3/c1-17(2)8-7-16-9-11(18)10-20-13-6-4-3-5-12(13)14(15)19/h3-6,11,16,18H,7-10H2,1-2H3,(H2,15,19)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9144 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -1.12528	SlogP: -1.7407	Reactive groups: 0

Topological Properties
Globularity: 0.0344709	Sterimol/B1: 3.08167	Sterimol/B2: 3.63441	Sterimol/B3: 4.31457
Sterimol/B4: 5.45633	Sterimol/L: 18.1881

Surface and Volume Properties
Accessible surface: 573.65	Positive charged surface: 450.598	Negative charged surface: 123.053	Volume: 290.5
Hydrophobic surface: 362.134	Hydrophilic surface: 211.516

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03020937
PUBCHEM-ZINC03608422