MMsINC Database Search


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MMsINC code: MMs00273415

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

n1(c2c(cc1-c1ccccc1)cccc2)CCC#N

InChI:

InChI=1/C17H14N2/c18-11-6-12-19-16-10-5-4-9-15(16)13-17(19)14-7-2-1-3-8-14/h1-5,7-10,13H,6,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8404 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -4.22326	SlogP: 4.48838	Reactive groups: 0

Topological Properties
Globularity: 0.0323617	Sterimol/B1: 2.83269	Sterimol/B2: 2.89213	Sterimol/B3: 3.657
Sterimol/B4: 7.60023	Sterimol/L: 13.8285

Surface and Volume Properties
Accessible surface: 480.244	Positive charged surface: 251.117	Negative charged surface: 224.365	Volume: 254.625
Hydrophobic surface: 398.145	Hydrophilic surface: 82.099

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.