MMsINC Database Search


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MMsINC code: MMs02339926

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

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

InChI:

InChI=1/C13H18N2O2/c1-3-15(4-2)10-12(16)14-13(17)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,14,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4692 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -2.44624	SlogP: -0.1323	Reactive groups: 0

Topological Properties
Globularity: 0.0468912	Sterimol/B1: 2.46338	Sterimol/B2: 3.25891	Sterimol/B3: 3.51445
Sterimol/B4: 6.3342	Sterimol/L: 14.9246

Surface and Volume Properties
Accessible surface: 497.804	Positive charged surface: 325.626	Negative charged surface: 172.178	Volume: 247.625
Hydrophobic surface: 368.148	Hydrophilic surface: 129.656

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:

MMs02339925
NCID-ZINC01713432