MMsINC Database Search


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MMsINC code: MMs00431613

Type: Neutral
Formula: C₁₇H₁₆NO+

SMILES:

o1c2c(cccc2)c(\C=C\c2cc[n+](cc2)C)c1C

InChI:

InChI=1/C17H16NO/c1-13-15(16-5-3-4-6-17(16)19-13)8-7-14-9-11-18(2)12-10-14/h3-12H,1-2H3/q+1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8637 kcal/mol

Physical Properties
Molecular Weight: 250.321 g/mol	logS: -4.31581	SlogP: 4.09532	Reactive groups: 0

Topological Properties
Globularity: 0.0358503	Sterimol/B1: 2.19885	Sterimol/B2: 2.21492	Sterimol/B3: 3.74625
Sterimol/B4: 7.81313	Sterimol/L: 15.9384

Surface and Volume Properties
Accessible surface: 510.063	Positive charged surface: 337.29	Negative charged surface: 166.958	Volume: 263.375
Hydrophobic surface: 440.182	Hydrophilic surface: 69.881

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.