MMsINC Database Search


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MMsINC code: MMs00373840

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5867 kcal/mol

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

Topological Properties
Globularity: 0.0781831	Sterimol/B1: 2.49837	Sterimol/B2: 3.05581	Sterimol/B3: 5.1226
Sterimol/B4: 6.88371	Sterimol/L: 16.7813

Surface and Volume Properties
Accessible surface: 588.74	Positive charged surface: 419.443	Negative charged surface: 169.297	Volume: 306.5
Hydrophobic surface: 437.806	Hydrophilic surface: 150.934

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

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Parent related molecule:

MMs00373839
ASINEX-ZINC04817621