MMsINC Database Search


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MMsINC code: MMs02177473

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

n1(cccc1)-c1ccccc1N(C)c1ccccc1

InChI:

InChI=1/C17H16N2/c1-18(15-9-3-2-4-10-15)16-11-5-6-12-17(16)19-13-7-8-14-19/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.519 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -3.29724	SlogP: 4.2452	Reactive groups: 0

Topological Properties
Globularity: 0.311131	Sterimol/B1: 2.14782	Sterimol/B2: 5.14788	Sterimol/B3: 6.07566
Sterimol/B4: 6.67574	Sterimol/L: 11.9281

Surface and Volume Properties
Accessible surface: 469.857	Positive charged surface: 277.361	Negative charged surface: 192.496	Volume: 262.75
Hydrophobic surface: 450.236	Hydrophilic surface: 19.621

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.