MMsINC Database Search


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MMsINC code: MMs00255662

Type: Tautomer
Formula: C₂₃H₂₁N₃

SMILES:

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

InChI:

InChI=1/C23H21N3/c1-26(2)20-15-13-19(14-16-20)23-24-21(17-9-5-3-6-10-17)22(25-23)18-11-7-4-8-12-18/h3-16H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1342 kcal/mol

Physical Properties
Molecular Weight: 339.442 g/mol	logS: -7.39253	SlogP: 5.4767	Reactive groups: 0

Topological Properties
Globularity: 0.0261752	Sterimol/B1: 2.98027	Sterimol/B2: 3.36251	Sterimol/B3: 4.7884
Sterimol/B4: 7.12632	Sterimol/L: 16.7557

Surface and Volume Properties
Accessible surface: 626.609	Positive charged surface: 412.017	Negative charged surface: 214.592	Volume: 352.875
Hydrophobic surface: 607.004	Hydrophilic surface: 19.605

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

search links for this molecule:

Parent related molecule:

MMs00255661
ASINEX-ZINC01672243