MMsINC Database Search


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MMsINC code: MMs03474845

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C14H20N2O3/c1-3-15-13(17)10-12(16-14(18)19-4-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,15,17)(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.44883 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.31674	SlogP: 2.0955	Reactive groups: 0

Topological Properties
Globularity: 0.101432	Sterimol/B1: 3.50615	Sterimol/B2: 3.92697	Sterimol/B3: 5.96176
Sterimol/B4: 6.77732	Sterimol/L: 13.5872

Surface and Volume Properties
Accessible surface: 547.423	Positive charged surface: 380.923	Negative charged surface: 166.5	Volume: 267.25
Hydrophobic surface: 417.812	Hydrophilic surface: 129.611

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