MMsINC Database Search


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MMsINC code: MMs00382029

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C16H24N2O2/c1-16(2,3)17-15(19)14-6-4-13(5-7-14)12-18-8-10-20-11-9-18/h4-7H,8-12H2,1-3H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0745 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.65118	SlogP: 0.8964	Reactive groups: 0

Topological Properties
Globularity: 0.0734989	Sterimol/B1: 3.02849	Sterimol/B2: 3.42299	Sterimol/B3: 4.14852
Sterimol/B4: 5.40698	Sterimol/L: 16.7711

Surface and Volume Properties
Accessible surface: 550.778	Positive charged surface: 418.756	Negative charged surface: 132.022	Volume: 293.75
Hydrophobic surface: 439.208	Hydrophilic surface: 111.57

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:

MMs00382028
ASINEX-ZINC04851567