MMsINC Database Search


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MMsINC code: MMs02240002

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

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

InChI:

InChI=1/C20H20N4/c1-23(2)18-9-5-15(6-10-18)20(17(13-21)14-22)16-7-11-19(12-8-16)24(3)4/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.233 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -4.2609	SlogP: 3.48496	Reactive groups: 0

Topological Properties
Globularity: 0.100283	Sterimol/B1: 2.4866	Sterimol/B2: 3.42573	Sterimol/B3: 4.66662
Sterimol/B4: 7.34337	Sterimol/L: 16.2863

Surface and Volume Properties
Accessible surface: 603.786	Positive charged surface: 429.191	Negative charged surface: 174.595	Volume: 332.875
Hydrophobic surface: 473.947	Hydrophilic surface: 129.839

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.