MMsINC Database Search


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MMsINC code: MMs00285598

Type: Neutral
Formula: C₂₄H₁₆N₂

SMILES:

N#Cc1ccc(cc1)\C=C\c1ccc(cc1)\C=C\c1ccc(cc1)C#N

InChI:

InChI=1/C24H16N2/c25-17-23-13-9-21(10-14-23)7-5-19-1-2-20(4-3-19)6-8-22-11-15-24(18-26)16-12-22/h1-16H/b7-5+,8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.537 kcal/mol

Physical Properties
Molecular Weight: 332.406 g/mol	logS: -7.8351	SlogP: 5.77077	Reactive groups: 0

Topological Properties
Globularity: 2.61924e-07	Sterimol/B1: 2.10248	Sterimol/B2: 2.10274	Sterimol/B3: 2.42096
Sterimol/B4: 6.01042	Sterimol/L: 24.5502

Surface and Volume Properties
Accessible surface: 647.267	Positive charged surface: 300.835	Negative charged surface: 346.432	Volume: 348.125
Hydrophobic surface: 491.373	Hydrophilic surface: 155.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.