MMsINC Database Search


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MMsINC code: MMs01733345

Type: Tautomer
Formula: C₂₂H₂₂N₄

SMILES:

n1ccc(N(C)C)c(C#N)c1N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H22N4/c1-25(2)21-13-14-24-22(20(21)15-23)26(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-14H,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.745 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -4.17955	SlogP: 4.75888	Reactive groups: 0

Topological Properties
Globularity: 0.110869	Sterimol/B1: 3.70923	Sterimol/B2: 5.01836	Sterimol/B3: 5.35439
Sterimol/B4: 7.07671	Sterimol/L: 15.254

Surface and Volume Properties
Accessible surface: 594.557	Positive charged surface: 390.551	Negative charged surface: 204.005	Volume: 353.75
Hydrophobic surface: 522.527	Hydrophilic surface: 72.03

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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Parent related molecule:

MMs01733344
IBS-ZINC00235498