MMsINC Database Search


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MMsINC code: MMs02215614

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

N#CC(C(C#N)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H14N2/c1-13-7-9-15(10-8-13)17(12-19)16(11-18)14-5-3-2-4-6-14/h2-10,16-17H,1H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0718 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -4.22706	SlogP: 3.90959	Reactive groups: 0

Topological Properties
Globularity: 0.0647651	Sterimol/B1: 3.52698	Sterimol/B2: 3.92134	Sterimol/B3: 4.39367
Sterimol/B4: 4.90437	Sterimol/L: 15.2012

Surface and Volume Properties
Accessible surface: 492.102	Positive charged surface: 243.543	Negative charged surface: 248.559	Volume: 258.625
Hydrophobic surface: 379.669	Hydrophilic surface: 112.433

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.