MMsINC Database Search


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MMsINC code: MMs03584087

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(NCC)/C(/NC(=O)\C=C/c1ccccc1)=C\c1ccccc1

InChI:

InChI=1/C20H20N2O2/c1-2-21-20(24)18(15-17-11-7-4-8-12-17)22-19(23)14-13-16-9-5-3-6-10-16/h3-15H,2H2,1H3,(H,21,24)(H,22,23)/b14-13-,18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.925 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.87588	SlogP: 2.9932	Reactive groups: 0

Topological Properties
Globularity: 0.16617	Sterimol/B1: 2.63743	Sterimol/B2: 3.61586	Sterimol/B3: 4.97503
Sterimol/B4: 8.39754	Sterimol/L: 14.6419

Surface and Volume Properties
Accessible surface: 588.013	Positive charged surface: 352.027	Negative charged surface: 235.986	Volume: 322.875
Hydrophobic surface: 513.669	Hydrophilic surface: 74.344

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.