MMsINC Database Search


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MMsINC code: MMs01888365

Type: Tautomer
Formula: C₂₄H₂₄N₄

SMILES:

n12c(nc3c1cccc3)C(C#N)=C(C)C(CCCC)=C2Nc1ccc(cc1)C

InChI:

InChI=1/C24H24N4/c1-4-5-8-19-17(3)20(15-25)24-27-21-9-6-7-10-22(21)28(24)23(19)26-18-13-11-16(2)12-14-18/h6-7,9-14,26H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.33 kcal/mol

Physical Properties
Molecular Weight: 368.484 g/mol	logS: -7.13065	SlogP: 6.1263	Reactive groups: 0

Topological Properties
Globularity: 0.134973	Sterimol/B1: 3.20839	Sterimol/B2: 3.82973	Sterimol/B3: 4.62706
Sterimol/B4: 10.0746	Sterimol/L: 13.9354

Surface and Volume Properties
Accessible surface: 645.405	Positive charged surface: 389.351	Negative charged surface: 256.054	Volume: 380.875
Hydrophobic surface: 516.918	Hydrophilic surface: 128.487

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01888364
IBS-ZINC04674809