MMsINC Database Search


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MMsINC code: MMs01369402

Type: Tautomer
Formula: C₂₂H₂₀N₂

SMILES:

[nH]1c2c(cccc2)c(C(CN)c2ccccc2)c1-c1ccccc1

InChI:

InChI=1/C22H20N2/c23-15-19(16-9-3-1-4-10-16)21-18-13-7-8-14-20(18)24-22(21)17-11-5-2-6-12-17/h1-14,19,24H,15,23H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.075 kcal/mol

Physical Properties
Molecular Weight: 312.416 g/mol	logS: -5.43881	SlogP: 4.9255	Reactive groups: 0

Topological Properties
Globularity: 0.233457	Sterimol/B1: 3.33921	Sterimol/B2: 4.3683	Sterimol/B3: 4.52296
Sterimol/B4: 7.55506	Sterimol/L: 13.5726

Surface and Volume Properties
Accessible surface: 541.797	Positive charged surface: 332.402	Negative charged surface: 207.62	Volume: 322.375
Hydrophobic surface: 467.289	Hydrophilic surface: 74.508

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01369401
ENAMINE-ZINC03319633