MMsINC Database Search


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MMsINC code: MMs00332159

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

OC1(CC[NH+](CC1)CC(=O)NC(C)C)c1ccccc1

InChI:

InChI=1/C16H24N2O2/c1-13(2)17-15(19)12-18-10-8-16(20,9-11-18)14-6-4-3-5-7-14/h3-7,13,20H,8-12H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9472 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.40877	SlogP: 0.389	Reactive groups: 0

Topological Properties
Globularity: 0.0715433	Sterimol/B1: 2.54207	Sterimol/B2: 3.5353	Sterimol/B3: 3.70283
Sterimol/B4: 5.48516	Sterimol/L: 17.2562

Surface and Volume Properties
Accessible surface: 555.393	Positive charged surface: 403.367	Negative charged surface: 152.026	Volume: 295.5
Hydrophobic surface: 429.786	Hydrophilic surface: 125.607

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00332158
ASINEX-ZINC04388392