MMsINC Database Search


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MMsINC code: MMs00416364

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

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

InChI:

InChI=1/C13H18N2O2/c14-12(16)10-15-8-6-13(17,7-9-15)11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H2,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9189 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.86034	SlogP: -0.6503	Reactive groups: 0

Topological Properties
Globularity: 0.06933	Sterimol/B1: 2.777	Sterimol/B2: 3.55161	Sterimol/B3: 3.86558
Sterimol/B4: 4.09368	Sterimol/L: 15.1791

Surface and Volume Properties
Accessible surface: 459.078	Positive charged surface: 328.611	Negative charged surface: 130.467	Volume: 239.5
Hydrophobic surface: 304.723	Hydrophilic surface: 154.355

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

search links for this molecule:

Parent related molecule:

MMs00416363
ASINEX-ZINC04967534