MMsINC Database Search


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MMsINC code: MMs01592911

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC)c1ccccc1\C=C(\C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)/C#N

InChI:

InChI=1/C21H22N2O4/c1-5-26-17-10-8-7-9-15(17)11-16(12-22)20(24)19-13(3)18(14(4)23-19)21(25)27-6-2/h7-11,23H,5-6H2,1-4H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.341 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.507	SlogP: 3.99682	Reactive groups: 1

Topological Properties
Globularity: 0.0357782	Sterimol/B1: 2.06723	Sterimol/B2: 3.3578	Sterimol/B3: 4.34518
Sterimol/B4: 8.35178	Sterimol/L: 19.4701

Surface and Volume Properties
Accessible surface: 669.058	Positive charged surface: 407.513	Negative charged surface: 261.545	Volume: 356.375
Hydrophobic surface: 499.938	Hydrophilic surface: 169.12

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.