MMsINC Database Search


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MMsINC code: MMs01993034

Type: Neutral
Formula: C₁₇H₁₉N₂O₃+

SMILES:

OCCNC(=O)c1cc[n+](cc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O3/c1-13-2-4-14(5-3-13)16(21)12-19-9-6-15(7-10-19)17(22)18-8-11-20/h2-7,9-10,20H,8,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4855 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -2.51312	SlogP: 1.15392	Reactive groups: 0

Topological Properties
Globularity: 0.0369562	Sterimol/B1: 3.17336	Sterimol/B2: 3.54923	Sterimol/B3: 3.7676
Sterimol/B4: 4.89384	Sterimol/L: 19.446

Surface and Volume Properties
Accessible surface: 580.699	Positive charged surface: 391.068	Negative charged surface: 189.631	Volume: 295.375
Hydrophobic surface: 430.109	Hydrophilic surface: 150.59

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.