MMsINC Database Search


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MMsINC code: MMs01829338

Type: Tautomer
Formula: C₂₆H₂₆N₂

SMILES:

[nH]1c(-c2cc(ccc2C)C)c(nc1-c1ccc(cc1)C(C)C)-c1ccccc1

InChI:

InChI=1/C26H26N2/c1-17(2)20-12-14-22(15-13-20)26-27-24(21-8-6-5-7-9-21)25(28-26)23-16-18(3)10-11-19(23)4/h5-17H,1-4H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9809 kcal/mol

Physical Properties
Molecular Weight: 366.508 g/mol	logS: -9.91732	SlogP: 7.15094	Reactive groups: 0

Topological Properties
Globularity: 0.0755574	Sterimol/B1: 2.2463	Sterimol/B2: 2.37286	Sterimol/B3: 5.86558
Sterimol/B4: 10.5809	Sterimol/L: 16.8753

Surface and Volume Properties
Accessible surface: 681.385	Positive charged surface: 430.578	Negative charged surface: 250.807	Volume: 393
Hydrophobic surface: 623.63	Hydrophilic surface: 57.755

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:

MMs01829337
IBS-ZINC02310435