MMsINC Database Search


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MMsINC code: MMs00178159

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)NC(CO)(C)C

InChI:

InChI=1/C15H18N2O3/c1-10-4-6-11(7-5-10)13-8-12(17-20-13)14(19)16-15(2,3)9-18/h4-8,18H,9H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6407 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.65126	SlogP: 2.15072	Reactive groups: 0

Topological Properties
Globularity: 0.0256478	Sterimol/B1: 3.37938	Sterimol/B2: 3.62256	Sterimol/B3: 3.62609
Sterimol/B4: 4.15765	Sterimol/L: 17.9969

Surface and Volume Properties
Accessible surface: 523.011	Positive charged surface: 322.876	Negative charged surface: 200.136	Volume: 269.75
Hydrophobic surface: 385.958	Hydrophilic surface: 137.053

Pharmacophoric Properties
Hydrogen bond donors: 2	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.