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MMsINC code: MMs02824701

Type: Ionized
Formula: C₁₀H₁₅N₂O₂+

SMILES:

O(CC)c1ccc(NC(=O)C[NH3+])cc1

InChI:

InChI=1/C10H14N2O2/c1-2-14-9-5-3-8(4-6-9)12-10(13)7-11/h3-6H,2,7,11H2,1H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3333 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -1.63153	SlogP: 0.2657	Reactive groups: 0

Topological Properties
Globularity: 0.0138603	Sterimol/B1: 2.38638	Sterimol/B2: 2.57525	Sterimol/B3: 3.46119
Sterimol/B4: 4.21348	Sterimol/L: 15.8764

Surface and Volume Properties
Accessible surface: 436.214	Positive charged surface: 321.782	Negative charged surface: 114.432	Volume: 199.875
Hydrophobic surface: 280.957	Hydrophilic surface: 155.257

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:

MMs02824700
PUBCHEM-ZINC01847904