MMsINC Database Search


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MMsINC code: MMs00453273

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(C(=O)C(NC(=O)NC(C)C)Cc1ccccc1)C

InChI:

InChI=1/C14H20N2O3/c1-10(2)15-14(18)16-12(13(17)19-3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H2,15,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2296 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.49629	SlogP: 1.47827	Reactive groups: 1

Topological Properties
Globularity: 0.133312	Sterimol/B1: 2.94547	Sterimol/B2: 3.98415	Sterimol/B3: 5.73748
Sterimol/B4: 7.23247	Sterimol/L: 12.3575

Surface and Volume Properties
Accessible surface: 535.122	Positive charged surface: 364.968	Negative charged surface: 170.154	Volume: 269.375
Hydrophobic surface: 419.002	Hydrophilic surface: 116.12

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.