MMsINC Database Search


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MMsINC code: MMs00723541

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1(cc(c2c1cccc2)C#N)CCCCn1cc(c2c1cccc2)C#N

InChI:

InChI=1/C22H18N4/c23-13-17-15-25(21-9-3-1-7-19(17)21)11-5-6-12-26-16-18(14-24)20-8-2-4-10-22(20)26/h1-4,7-10,15-16H,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9319 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -4.65244	SlogP: 5.35257	Reactive groups: 0

Topological Properties
Globularity: 0.0258919	Sterimol/B1: 2.74892	Sterimol/B2: 2.95107	Sterimol/B3: 3.50016
Sterimol/B4: 7.27113	Sterimol/L: 17.969

Surface and Volume Properties
Accessible surface: 635.688	Positive charged surface: 346.904	Negative charged surface: 277.472	Volume: 344.125
Hydrophobic surface: 451.913	Hydrophilic surface: 183.775

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.