MMsINC Database Search


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MMsINC code: MMs01116659

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C20H20N2O3/c1-21-20(24)18(14-16-8-11-17(25-2)12-9-16)22-19(23)13-10-15-6-4-3-5-7-15/h3-14H,1-2H3,(H,21,24)(H,22,23)/b13-10+,18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.79 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.59905	SlogP: 2.6117	Reactive groups: 0

Topological Properties
Globularity: 0.0245171	Sterimol/B1: 2.17725	Sterimol/B2: 2.47719	Sterimol/B3: 4.51727
Sterimol/B4: 7.09315	Sterimol/L: 20.6311

Surface and Volume Properties
Accessible surface: 625.234	Positive charged surface: 401.254	Negative charged surface: 223.98	Volume: 332
Hydrophobic surface: 536.437	Hydrophilic surface: 88.797

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.