MMsINC Database Search


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MMsINC code: MMs02163569

Type: Neutral
Formula: C₂₅H₂₀N₆

SMILES:

n1n(c(-n2cccc2)c(C#N)c1/C(=C/c1ccc(N(C)C)cc1)/C#N)-c1ccccc1

InChI:

InChI=1/C25H20N6/c1-29(2)21-12-10-19(11-13-21)16-20(17-26)24-23(18-27)25(30-14-6-7-15-30)31(28-24)22-8-4-3-5-9-22/h3-16H,1-2H3/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.842 kcal/mol

Physical Properties
Molecular Weight: 404.477 g/mol	logS: -5.07664	SlogP: 4.66487	Reactive groups: 0

Topological Properties
Globularity: 0.0201874	Sterimol/B1: 2.4969	Sterimol/B2: 3.76278	Sterimol/B3: 4.74357
Sterimol/B4: 7.20375	Sterimol/L: 19.2594

Surface and Volume Properties
Accessible surface: 686.141	Positive charged surface: 408.709	Negative charged surface: 277.432	Volume: 402.625
Hydrophobic surface: 553.275	Hydrophilic surface: 132.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.