MMsINC Database Search


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MMsINC code: MMs03314642

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(C)c1ccc(N\C(=N/c2ccc(OC)cc2)\c2ccccc2)cc1

InChI:

InChI=1/C21H20N2O2/c1-24-19-12-8-17(9-13-19)22-21(16-6-4-3-5-7-16)23-18-10-14-20(25-2)15-11-18/h3-15H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.451 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.37426	SlogP: 4.8942	Reactive groups: 0

Topological Properties
Globularity: 0.0789091	Sterimol/B1: 2.69993	Sterimol/B2: 2.82742	Sterimol/B3: 4.49852
Sterimol/B4: 8.13328	Sterimol/L: 16.3109

Surface and Volume Properties
Accessible surface: 606.044	Positive charged surface: 413.239	Negative charged surface: 192.805	Volume: 333.25
Hydrophobic surface: 567.822	Hydrophilic surface: 38.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.