MMsINC Database Search


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MMsINC code: MMs00685508

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(CC(OCC)=O)c1ccc(cc1)\C=C(\C(=O)Nc1ccccc1C)/C#N

InChI:

InChI=1/C21H20N2O4/c1-3-26-20(24)14-27-18-10-8-16(9-11-18)12-17(13-22)21(25)23-19-7-5-4-6-15(19)2/h4-12H,3,14H2,1-2H3,(H,23,25)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.732 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.19388	SlogP: 3.4826	Reactive groups: 1

Topological Properties
Globularity: 0.00789572	Sterimol/B1: 2.44851	Sterimol/B2: 2.89339	Sterimol/B3: 3.49157
Sterimol/B4: 7.38738	Sterimol/L: 22.6926

Surface and Volume Properties
Accessible surface: 676.952	Positive charged surface: 396.002	Negative charged surface: 280.95	Volume: 351.75
Hydrophobic surface: 516.656	Hydrophilic surface: 160.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.