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MMsINC code: MMs01770351

Type: Tautomer
Formula: C₂₂H₂₀N₂

SMILES:

n1c2c(n(C(C)c3ccccc3)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H20N2/c1-17(19-12-6-3-7-13-19)24-21-15-9-8-14-20(21)23-22(24)16-18-10-4-2-5-11-18/h2-15,17H,16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0141 kcal/mol

Physical Properties
Molecular Weight: 312.416 g/mol	logS: -5.42845	SlogP: 5.33187	Reactive groups: 0

Topological Properties
Globularity: 0.249885	Sterimol/B1: 2.23471	Sterimol/B2: 5.99987	Sterimol/B3: 6.1836
Sterimol/B4: 6.62414	Sterimol/L: 12.9764

Surface and Volume Properties
Accessible surface: 555.54	Positive charged surface: 312.899	Negative charged surface: 242.641	Volume: 326.25
Hydrophobic surface: 520.251	Hydrophilic surface: 35.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01770350
IBS-ZINC01473070