MMsINC Database Search


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MMsINC code: MMs00276672

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC=C

InChI:

InChI=1/C20H20N2O3/c1-3-13-21-20(24)18(14-15-9-11-17(25-2)12-10-15)22-19(23)16-7-5-4-6-8-16/h3-12,14H,1,13H2,2H3,(H,21,24)(H,22,23)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.398 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.58946	SlogP: 2.7683	Reactive groups: 0

Topological Properties
Globularity: 0.0443527	Sterimol/B1: 2.04716	Sterimol/B2: 2.95316	Sterimol/B3: 3.50832
Sterimol/B4: 11.6832	Sterimol/L: 16.0554

Surface and Volume Properties
Accessible surface: 618.877	Positive charged surface: 373.453	Negative charged surface: 245.424	Volume: 335.75
Hydrophobic surface: 482.177	Hydrophilic surface: 136.7

Pharmacophoric Properties
Hydrogen bond donors: 2	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.