MMsINC Database Search


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MMsINC code: MMs01431288

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)CCCNC(=O)c1cc2c([nH]c(C)c2C)cc1)C

InChI:

InChI=1/C16H20N2O3/c1-10-11(2)18-14-7-6-12(9-13(10)14)16(20)17-8-4-5-15(19)21-3/h6-7,9,18H,4-5,8H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5175 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.78663	SlogP: 2.46774	Reactive groups: 1

Topological Properties
Globularity: 0.00877637	Sterimol/B1: 2.15551	Sterimol/B2: 2.51186	Sterimol/B3: 2.52535
Sterimol/B4: 6.39695	Sterimol/L: 20.124

Surface and Volume Properties
Accessible surface: 572.574	Positive charged surface: 389.548	Negative charged surface: 177.221	Volume: 288.375
Hydrophobic surface: 458.632	Hydrophilic surface: 113.942

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