MMsINC Database Search


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MMsINC code: MMs03739747

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)Nc1ccc(cc1)CC)C(C)C

InChI:

InChI=1/C14H20N2O3/c1-4-10-5-7-11(8-6-10)15-14(19)16-12(9(2)3)13(17)18/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1464 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.14392	SlogP: 2.47967	Reactive groups: 0

Topological Properties
Globularity: 0.0551692	Sterimol/B1: 2.62069	Sterimol/B2: 3.25399	Sterimol/B3: 4.36956
Sterimol/B4: 4.93272	Sterimol/L: 16.699

Surface and Volume Properties
Accessible surface: 522.611	Positive charged surface: 342.749	Negative charged surface: 179.862	Volume: 261.25
Hydrophobic surface: 338.968	Hydrophilic surface: 183.643

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03739748
PUBCHEM-ZINC06450595