MMsINC Database Search


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MMsINC code: MMs00079308

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(CC)c1cc(ccc1O)C1NC(=O)c2c(N1)cccc2

InChI:

InChI=1/C16H16N2O3/c1-2-21-14-9-10(7-8-13(14)19)15-17-12-6-4-3-5-11(12)16(20)18-15/h3-9,15,17,19H,2H2,1H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1299 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.14058	SlogP: 2.7405	Reactive groups: 0

Topological Properties
Globularity: 0.17465	Sterimol/B1: 3.47795	Sterimol/B2: 3.54211	Sterimol/B3: 5.10169
Sterimol/B4: 6.65684	Sterimol/L: 13.881

Surface and Volume Properties
Accessible surface: 510.522	Positive charged surface: 329.772	Negative charged surface: 180.75	Volume: 268.125
Hydrophobic surface: 349.872	Hydrophilic surface: 160.65

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.