MMsINC Database Search


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MMsINC code: MMs03780755

Type: Neutral
Formula: C₂₀H₁₃N

SMILES:

N#Cc1ccccc1C#C\C=C\C#Cc1ccc(cc1)C

InChI:

InChI=1/C20H13N/c1-17-12-14-18(15-13-17)8-4-2-3-5-9-19-10-6-7-11-20(19)16-21/h2-3,6-7,10-15H,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4449 kcal/mol

Physical Properties
Molecular Weight: 267.331 g/mol	logS: -6.94039	SlogP: 3.82612	Reactive groups: 0

Topological Properties
Globularity: 0.00143459	Sterimol/B1: 2.10236	Sterimol/B2: 2.51217	Sterimol/B3: 3.73011
Sterimol/B4: 5.2249	Sterimol/L: 20.3879

Surface and Volume Properties
Accessible surface: 589.843	Positive charged surface: 274.434	Negative charged surface: 315.408	Volume: 293.625
Hydrophobic surface: 525.548	Hydrophilic surface: 64.295

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.