MMsINC Database Search


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MMsINC code: MMs00483362

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1c2c(ccc(NC(=O)C(N)C(CC)C)c2)C(=CC1=O)C

InChI:

InChI=1/C16H20N2O3/c1-4-9(2)15(17)16(20)18-11-5-6-12-10(3)7-14(19)21-13(12)8-11/h5-9,15H,4,17H2,1-3H3,(H,18,20)/t9-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5086 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -4.24082	SlogP: 2.3208	Reactive groups: 0

Topological Properties
Globularity: 0.0688845	Sterimol/B1: 2.42285	Sterimol/B2: 4.78226	Sterimol/B3: 4.80841
Sterimol/B4: 5.62038	Sterimol/L: 16.5955

Surface and Volume Properties
Accessible surface: 528.065	Positive charged surface: 322.52	Negative charged surface: 205.545	Volume: 279.75
Hydrophobic surface: 339.931	Hydrophilic surface: 188.134

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00483363
BACHEM-ZINC02517185