MMsINC Database Search


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MMsINC code: MMs02984519

Type: Neutral
Formula: C₁₆H₁₉N₂O₂+

SMILES:

O(CC[n+]1ccc(cc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H18N2O2/c1-13-7-9-18(10-8-13)11-12-20-16-5-3-15(4-6-16)17-14(2)19/h3-10H,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4901 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -2.52445	SlogP: 2.58632	Reactive groups: 0

Topological Properties
Globularity: 0.0360941	Sterimol/B1: 2.14086	Sterimol/B2: 3.60733	Sterimol/B3: 3.63439
Sterimol/B4: 5.87719	Sterimol/L: 18.9418

Surface and Volume Properties
Accessible surface: 555.281	Positive charged surface: 373.573	Negative charged surface: 181.708	Volume: 277.875
Hydrophobic surface: 460.42	Hydrophilic surface: 94.861

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.