MMsINC Database Search


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MMsINC code: MMs00431642

Type: Neutral
Formula: C₁₇H₁₅N₂+

SMILES:

[n+]1(ccccc1\C=C\c1c2ncccc2ccc1)C

InChI:

InChI=1/C17H15N2/c1-19-13-3-2-9-16(19)11-10-15-7-4-6-14-8-5-12-18-17(14)15/h2-13H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.454 kcal/mol

Physical Properties
Molecular Weight: 247.321 g/mol	logS: -2.9851	SlogP: 3.5889	Reactive groups: 0

Topological Properties
Globularity: 0.00535834	Sterimol/B1: 2.09636	Sterimol/B2: 2.50128	Sterimol/B3: 3.08037
Sterimol/B4: 6.84912	Sterimol/L: 14.7403

Surface and Volume Properties
Accessible surface: 485.491	Positive charged surface: 317.88	Negative charged surface: 162.803	Volume: 258
Hydrophobic surface: 427.187	Hydrophilic surface: 58.304

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.