MMsINC Database Search


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MMsINC code: MMs02687265

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C20H24N2O3/c1-13(2)19(23)21-15-5-9-17(10-6-15)25-18-11-7-16(8-12-18)22-20(24)14(3)4/h5-14H,1-4H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4353 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.39357	SlogP: 4.6679	Reactive groups: 0

Topological Properties
Globularity: 0.0454053	Sterimol/B1: 3.5342	Sterimol/B2: 4.11612	Sterimol/B3: 4.26599
Sterimol/B4: 6.39127	Sterimol/L: 18.852

Surface and Volume Properties
Accessible surface: 642.645	Positive charged surface: 417.173	Negative charged surface: 225.472	Volume: 342.25
Hydrophobic surface: 497.271	Hydrophilic surface: 145.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.