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BACHEM-ZINC02561094

MMsINC code: MMs00484178

Type: Ionized
Formula: C₁₈H₂₂N₃O₃+

SMILES:

Oc1ccc(cc1)CC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)N

InChI:

InChI=1/C18H21N3O3/c19-15(10-12-4-2-1-3-5-12)18(24)21-16(17(20)23)11-13-6-8-14(22)9-7-13/h1-9,15-16,22H,10-11,19H2,(H2,20,23)(H,21,24)/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8681 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.00543	SlogP: -0.24206	Reactive groups: 0

Topological Properties
Globularity: 0.101045	Sterimol/B1: 3.02615	Sterimol/B2: 4.54447	Sterimol/B3: 4.55078
Sterimol/B4: 7.49367	Sterimol/L: 15.974

Surface and Volume Properties
Accessible surface: 602.017	Positive charged surface: 374.076	Negative charged surface: 227.941	Volume: 326.375
Hydrophobic surface: 377.34	Hydrophilic surface: 224.677

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

MMs00484177
BACHEM-ZINC02561094