MMsINC Database Search


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MMsINC code: MMs00733584

Type: Neutral
Formula: C₁₆H₁₇N₂O₃+

SMILES:

O(C(=O)c1ccccc1)CCNC(=O)c1ccc[n+](c1)C

InChI:

InChI=1/C16H16N2O3/c1-18-10-5-8-14(12-18)15(19)17-9-11-21-16(20)13-6-3-2-4-7-13/h2-8,10,12H,9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3037 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -2.31856	SlogP: 1.4571	Reactive groups: 0

Topological Properties
Globularity: 0.0544818	Sterimol/B1: 2.78534	Sterimol/B2: 3.7419	Sterimol/B3: 4.18254
Sterimol/B4: 6.05829	Sterimol/L: 17.0052

Surface and Volume Properties
Accessible surface: 557.004	Positive charged surface: 386.854	Negative charged surface: 170.149	Volume: 279.75
Hydrophobic surface: 425.088	Hydrophilic surface: 131.916

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

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Ions/Tautomers related molecules: no related molecules available.