MMsINC Database Search


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MMsINC code: MMs00288021

Type: Tautomer
Formula: C₂₃H₂₀N₂

SMILES:

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

InChI:

InChI=1/C23H20N2/c1-16-8-12-18(13-9-16)21-22(19-14-10-17(2)11-15-19)25-23(24-21)20-6-4-3-5-7-20/h3-15H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1596 kcal/mol

Physical Properties
Molecular Weight: 324.427 g/mol	logS: -8.41296	SlogP: 6.02754	Reactive groups: 0

Topological Properties
Globularity: 0.0347961	Sterimol/B1: 2.24121	Sterimol/B2: 2.84612	Sterimol/B3: 3.16627
Sterimol/B4: 10.3294	Sterimol/L: 15.9473

Surface and Volume Properties
Accessible surface: 610.637	Positive charged surface: 360.426	Negative charged surface: 250.211	Volume: 341
Hydrophobic surface: 590.459	Hydrophilic surface: 20.178

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:

MMs00288020
ASINEX-ZINC03200223