MMsINC Database Search


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MMsINC code: MMs00306752

Type: Neutral
Formula: C₁₆H₁₇N₂O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C[n+]2cc(ccc2)C)cc1

InChI:

InChI=1/C16H16N2O2/c1-12-4-3-9-18(10-12)11-16(20)17-15-7-5-14(6-8-15)13(2)19/h3-10H,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6501 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -2.46553	SlogP: 2.39022	Reactive groups: 0

Topological Properties
Globularity: 0.0883452	Sterimol/B1: 2.28291	Sterimol/B2: 3.34334	Sterimol/B3: 5.1021
Sterimol/B4: 6.11425	Sterimol/L: 15.8502

Surface and Volume Properties
Accessible surface: 528.359	Positive charged surface: 335.337	Negative charged surface: 193.022	Volume: 270.625
Hydrophobic surface: 422.111	Hydrophilic surface: 106.248

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.