MMsINC Database Search


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MMsINC code: MMs03868727

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

OCC(NC(=O)C(C)c1ccccc1)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C20H24N2O3/c1-15(17-11-7-4-8-12-17)19(24)21-18(14-23)20(25)22(2)13-16-9-5-3-6-10-16/h3-12,15,18,23H,13-14H2,1-2H3,(H,21,24)/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7381 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.42619	SlogP: 2.1922	Reactive groups: 0

Topological Properties
Globularity: 0.0786482	Sterimol/B1: 2.26105	Sterimol/B2: 3.7047	Sterimol/B3: 4.21615
Sterimol/B4: 6.93502	Sterimol/L: 18.122

Surface and Volume Properties
Accessible surface: 616.412	Positive charged surface: 403.845	Negative charged surface: 212.567	Volume: 344
Hydrophobic surface: 503.892	Hydrophilic surface: 112.52

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

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.