MMsINC Database Search


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MMsINC code: MMs01611336

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(CC)c1ccccc1C(=O)NCC(=O)NC(C)C

InChI:

InChI=1/C14H20N2O3/c1-4-19-12-8-6-5-7-11(12)14(18)15-9-13(17)16-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9358 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.73559	SlogP: 1.3397	Reactive groups: 0

Topological Properties
Globularity: 0.0263177	Sterimol/B1: 1.969	Sterimol/B2: 3.15278	Sterimol/B3: 3.4518
Sterimol/B4: 8.47623	Sterimol/L: 16.3785

Surface and Volume Properties
Accessible surface: 544.624	Positive charged surface: 375.568	Negative charged surface: 169.056	Volume: 264.25
Hydrophobic surface: 396.594	Hydrophilic surface: 148.03

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.