MMsINC Database Search


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MMsINC code: MMs00717873

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C)C)CC

InChI:

InChI=1/C20H22N2O4/c1-4-26-20(25)14(3)21-19(24)16-7-5-6-8-17(16)22-18(23)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3,(H,21,24)(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3796 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.03751	SlogP: 2.92872	Reactive groups: 0

Topological Properties
Globularity: 0.0358753	Sterimol/B1: 2.59138	Sterimol/B2: 3.16785	Sterimol/B3: 4.26268
Sterimol/B4: 10.0481	Sterimol/L: 17.9934

Surface and Volume Properties
Accessible surface: 650.07	Positive charged surface: 403.197	Negative charged surface: 246.873	Volume: 346.125
Hydrophobic surface: 522.025	Hydrophilic surface: 128.045

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.