MMsINC Database Search


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MMsINC code: MMs02368568

Type: Neutral
Formula: C₁₇H₁₆NO+

SMILES:

O([n+]1c2c(ccc1C)cccc2)Cc1ccccc1

InChI:

InChI=1/C17H16NO/c1-14-11-12-16-9-5-6-10-17(16)18(14)19-13-15-7-3-2-4-8-15/h2-12H,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3458 kcal/mol

Physical Properties
Molecular Weight: 250.321 g/mol	logS: -4.05711	SlogP: 3.33092	Reactive groups: 0

Topological Properties
Globularity: 0.0210752	Sterimol/B1: 2.12635	Sterimol/B2: 2.37646	Sterimol/B3: 3.08587
Sterimol/B4: 8.201	Sterimol/L: 14.4113

Surface and Volume Properties
Accessible surface: 483.121	Positive charged surface: 265.127	Negative charged surface: 212.403	Volume: 261.25
Hydrophobic surface: 465.7	Hydrophilic surface: 17.421

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