MMsINC Database Search


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MMsINC code: MMs01820931

Type: Tautomer
Formula: C₂₄H₂₂N₂

SMILES:

[nH]1c(c(nc1-c1c(cc(cc1C)C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H22N2/c1-16-14-17(2)21(18(3)15-16)24-25-22(19-10-6-4-7-11-19)23(26-24)20-12-8-5-9-13-20/h4-15H,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.601 kcal/mol

Physical Properties
Molecular Weight: 338.454 g/mol	logS: -8.88688	SlogP: 6.33596	Reactive groups: 0

Topological Properties
Globularity: 0.0449558	Sterimol/B1: 3.09559	Sterimol/B2: 3.1292	Sterimol/B3: 5.74974
Sterimol/B4: 5.9643	Sterimol/L: 15.6557

Surface and Volume Properties
Accessible surface: 615.546	Positive charged surface: 364.562	Negative charged surface: 250.983	Volume: 356.125
Hydrophobic surface: 610.992	Hydrophilic surface: 4.5540000000001

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01820930
IBS-ZINC02273278