MMsINC Database Search


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MMsINC code: MMs00373838

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

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

InChI:

InChI=1/C16H24N2O3/c1-11(2)9-14(16(20)21-3)18-15(19)13(17)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19)/p+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7695 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -3.22704	SlogP: 0.54347	Reactive groups: 0

Topological Properties
Globularity: 0.0903733	Sterimol/B1: 3.12459	Sterimol/B2: 3.42875	Sterimol/B3: 4.87442
Sterimol/B4: 7.06684	Sterimol/L: 16.1173

Surface and Volume Properties
Accessible surface: 585.716	Positive charged surface: 416.122	Negative charged surface: 169.595	Volume: 304.625
Hydrophobic surface: 432.718	Hydrophilic surface: 152.998

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

search links for this molecule:

Parent related molecule:

MMs00373837
ASINEX-ZINC04817620