MMsINC Database Search


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MMsINC code: MMs03030499

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(NC(=O)C(NC(=O)c1ccccc1)CC(C)C)C(=O)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-14(2)13-17(21-18(23)15-9-5-3-6-10-15)19(24)22-26-20(25)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H,21,23)(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.558 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.55099	SlogP: 2.7193	Reactive groups: 0

Topological Properties
Globularity: 0.0387844	Sterimol/B1: 2.25238	Sterimol/B2: 2.54836	Sterimol/B3: 4.91861
Sterimol/B4: 8.57137	Sterimol/L: 19.064

Surface and Volume Properties
Accessible surface: 641.413	Positive charged surface: 362.458	Negative charged surface: 278.955	Volume: 341.75
Hydrophobic surface: 499.296	Hydrophilic surface: 142.117

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.