MMsINC Database Search


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MMsINC code: MMs01738665

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

OC=1c2c(NC(=O)C=1CC(=O)NCCC(C)C)cccc2

InChI:

InChI=1/C16H20N2O3/c1-10(2)7-8-17-14(19)9-12-15(20)11-5-3-4-6-13(11)18-16(12)21/h3-6,10H,7-9H2,1-2H3,(H,17,19)(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.856 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.51277	SlogP: 2.4602	Reactive groups: 0

Topological Properties
Globularity: 0.0533775	Sterimol/B1: 2.25301	Sterimol/B2: 2.84802	Sterimol/B3: 5.02284
Sterimol/B4: 5.31497	Sterimol/L: 17.7886

Surface and Volume Properties
Accessible surface: 547.79	Positive charged surface: 364.297	Negative charged surface: 183.493	Volume: 282
Hydrophobic surface: 371.243	Hydrophilic surface: 176.547

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