MMsINC Database Search


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MMsINC code: MMs00106618

Type: Ionized
Formula: C₁₆H₂₃N₂O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)C[NH2+]C2CCCCC2)cc1)C

InChI:

InChI=1/C16H22N2O3/c1-21-16(20)12-7-9-14(10-8-12)18-15(19)11-17-13-5-3-2-4-6-13/h7-10,13,17H,2-6,11H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9772 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -3.18239	SlogP: 1.3078	Reactive groups: 0

Topological Properties
Globularity: 0.0143776	Sterimol/B1: 3.00191	Sterimol/B2: 3.02691	Sterimol/B3: 3.57864
Sterimol/B4: 4.07755	Sterimol/L: 20.0113

Surface and Volume Properties
Accessible surface: 573.036	Positive charged surface: 429.126	Negative charged surface: 143.909	Volume: 294.875
Hydrophobic surface: 465.693	Hydrophilic surface: 107.343

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:

MMs00106617
ASINEX-ZINC00278521