MMsINC Database Search


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MMsINC code: MMs03447376

Type: Neutral
Formula: C₁₆H₁₇N₂O+

SMILES:

O=C(\C=C\[n+]1ccccc1N)c1ccc(cc1C)C

InChI:

InChI=1/C16H16N2O/c1-12-6-7-14(13(2)11-12)15(19)8-10-18-9-4-3-5-16(18)17/h3-11,17H,1-2H3/p+1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.246 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -3.34816	SlogP: 2.52674	Reactive groups: 1

Topological Properties
Globularity: 0.010592	Sterimol/B1: 2.15468	Sterimol/B2: 2.64088	Sterimol/B3: 3.1432
Sterimol/B4: 6.09079	Sterimol/L: 15.6675

Surface and Volume Properties
Accessible surface: 504.302	Positive charged surface: 314.283	Negative charged surface: 190.019	Volume: 259.25
Hydrophobic surface: 389.833	Hydrophilic surface: 114.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.