MMsINC Database Search


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MMsINC code: MMs00431664

Type: Neutral
Formula: C₁₇H₁₆NO+

SMILES:

o1c2c(cccc2)c(\C=C\c2[n+](cccc2)C)c1C

InChI:

InChI=1/C17H16NO/c1-13-15(16-8-3-4-9-17(16)19-13)11-10-14-7-5-6-12-18(14)2/h3-12H,1-2H3/q+1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5297 kcal/mol

Physical Properties
Molecular Weight: 250.321 g/mol	logS: -4.15528	SlogP: 4.09532	Reactive groups: 0

Topological Properties
Globularity: 0.0646624	Sterimol/B1: 2.12708	Sterimol/B2: 2.21491	Sterimol/B3: 4.58512
Sterimol/B4: 7.1013	Sterimol/L: 15.1612

Surface and Volume Properties
Accessible surface: 499.082	Positive charged surface: 306.975	Negative charged surface: 186.409	Volume: 261.75
Hydrophobic surface: 442.683	Hydrophilic surface: 56.399

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.