MMsINC Database Search


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MMsINC code: MMs01553009

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

O=C1\C(=C(\Nc2ccc(N)cc2)/CCC)\C(=O)CC(C)(C)C1C(OC)=O

InChI:

InChI=1/C20H26N2O4/c1-5-6-14(22-13-9-7-12(21)8-10-13)16-15(23)11-20(2,3)17(18(16)24)19(25)26-4/h7-10,17,22H,5-6,11,21H2,1-4H3/b16-14-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.549 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -4.29785	SlogP: 3.0922	Reactive groups: 1

Topological Properties
Globularity: 0.153404	Sterimol/B1: 2.46894	Sterimol/B2: 2.62023	Sterimol/B3: 5.35894
Sterimol/B4: 11.0559	Sterimol/L: 15.0675

Surface and Volume Properties
Accessible surface: 611.956	Positive charged surface: 436.329	Negative charged surface: 175.628	Volume: 347.375
Hydrophobic surface: 434.655	Hydrophilic surface: 177.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.