MMsINC Database Search


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MMsINC code: MMs02387490

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

N(=C(/NC)\C(c1ccccc1)c1ccccc1)/c1ccc(cc1)C

InChI:

InChI=1/C22H22N2/c1-17-13-15-20(16-14-17)24-22(23-2)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,21H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.65 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -5.62749	SlogP: 5.07652	Reactive groups: 0

Topological Properties
Globularity: 0.23944	Sterimol/B1: 4.30089	Sterimol/B2: 4.76147	Sterimol/B3: 5.03546
Sterimol/B4: 6.68682	Sterimol/L: 14.5947

Surface and Volume Properties
Accessible surface: 591.974	Positive charged surface: 365.469	Negative charged surface: 226.505	Volume: 335.875
Hydrophobic surface: 583.479	Hydrophilic surface: 8.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.