MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00690816

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

[nH]1c2c(cccc2)c(C)c1Cc1ccccc1

InChI:

InChI=1/C16H15N/c1-12-14-9-5-6-10-15(14)17-16(12)11-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1382 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -3.7911	SlogP: 4.06709	Reactive groups: 0

Topological Properties
Globularity: 0.13109	Sterimol/B1: 2.16933	Sterimol/B2: 3.38056	Sterimol/B3: 4.09252
Sterimol/B4: 6.58558	Sterimol/L: 13.0787

Surface and Volume Properties
Accessible surface: 451.484	Positive charged surface: 256.247	Negative charged surface: 189.836	Volume: 238
Hydrophobic surface: 430.997	Hydrophilic surface: 20.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.