MMsINC Database Search


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MMsINC code: MMs02260557

Type: Ionized
Formula: C₁₃H₁₇N₂O₂+

SMILES:

O=C1N(CC[NH+](C)C)C(=O)c2c(C1)cccc2

InChI:

InChI=1/C13H16N2O2/c1-14(2)7-8-15-12(16)9-10-5-3-4-6-11(10)13(15)17/h3-6H,7-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9387 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -1.8697	SlogP: -0.64403	Reactive groups: 0

Topological Properties
Globularity: 0.0668491	Sterimol/B1: 2.14739	Sterimol/B2: 4.24676	Sterimol/B3: 4.4809
Sterimol/B4: 4.4949	Sterimol/L: 14.4971

Surface and Volume Properties
Accessible surface: 460.273	Positive charged surface: 338.064	Negative charged surface: 122.209	Volume: 235.25
Hydrophobic surface: 337.876	Hydrophilic surface: 122.397

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02260556
NCID-ZINC01609346