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MMsINC code: MMs02048830

Type: Ionized
Formula: C₁₆H₂₄N₃O₃+

SMILES:

O=C1N(CC(NC(OCC[NH+](C)C)=O)C1)c1ccc(cc1)C

InChI:

InChI=1/C16H23N3O3/c1-12-4-6-14(7-5-12)19-11-13(10-15(19)20)17-16(21)22-9-8-18(2)3/h4-7,13H,8-11H2,1-3H3,(H,17,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2978 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.10855	SlogP: -0.02898	Reactive groups: 0

Topological Properties
Globularity: 0.0838283	Sterimol/B1: 2.56469	Sterimol/B2: 3.58337	Sterimol/B3: 4.22221
Sterimol/B4: 8.01722	Sterimol/L: 16.3854

Surface and Volume Properties
Accessible surface: 602.942	Positive charged surface: 452.767	Negative charged surface: 150.175	Volume: 311.125
Hydrophobic surface: 460.117	Hydrophilic surface: 142.825

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

MMs02048829
IFLAB-ZINC04373173