MMsINC Database Search


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MMsINC code: MMs03205021

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

n1c-2n(cc1-c1ccccc1)CCc1c-2cccc1

InChI:

InChI=1/C17H14N2/c1-2-7-14(8-3-1)16-12-19-11-10-13-6-4-5-9-15(13)17(19)18-16/h1-9,12H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2932 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -5.14782	SlogP: 4.03957	Reactive groups: 0

Topological Properties
Globularity: 0.0121353	Sterimol/B1: 2.87822	Sterimol/B2: 2.98348	Sterimol/B3: 4.24291
Sterimol/B4: 5.34036	Sterimol/L: 15.3674

Surface and Volume Properties
Accessible surface: 481.514	Positive charged surface: 287.086	Negative charged surface: 194.428	Volume: 252.125
Hydrophobic surface: 458.325	Hydrophilic surface: 23.189

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.