MMsINC Database Search


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MMsINC code: MMs03151218

Type: Neutral
Formula: C₁₅H₁₆NO+

SMILES:

O=C(C[n+]1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C15H16NO/c1-12-6-7-14(13(2)10-12)15(17)11-16-8-4-3-5-9-16/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7829 kcal/mol

Physical Properties
Molecular Weight: 226.299 g/mol	logS: -3.04345	SlogP: 2.74024	Reactive groups: 0

Topological Properties
Globularity: 0.0668643	Sterimol/B1: 3.40168	Sterimol/B2: 3.57348	Sterimol/B3: 3.66294
Sterimol/B4: 5.22087	Sterimol/L: 15.0999

Surface and Volume Properties
Accessible surface: 467.719	Positive charged surface: 305.459	Negative charged surface: 162.26	Volume: 238.875
Hydrophobic surface: 422.692	Hydrophilic surface: 45.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.