MMsINC Database Search


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MMsINC code: MMs02634774

Type: Neutral
Formula: C₁₈H₁₆N₂

SMILES:

N#CC(C(CC#N)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C18H16N2/c1-14-7-5-6-10-16(14)18(13-20)17(11-12-19)15-8-3-2-4-9-15/h2-10,17-18H,11H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0735 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -4.10898	SlogP: 4.29969	Reactive groups: 0

Topological Properties
Globularity: 0.125452	Sterimol/B1: 2.14599	Sterimol/B2: 4.48216	Sterimol/B3: 4.6054
Sterimol/B4: 6.52227	Sterimol/L: 14.1928

Surface and Volume Properties
Accessible surface: 476.015	Positive charged surface: 266.039	Negative charged surface: 209.975	Volume: 273
Hydrophobic surface: 379.538	Hydrophilic surface: 96.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.