MMsINC Database Search


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MMsINC code: MMs00919942

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)N1CCCCC1

InChI:

InChI=1/C16H18N2O3/c1-20-14-8-4-3-7-12(14)15-11-13(17-21-15)16(19)18-9-5-2-6-10-18/h3-4,7-8,11H,2,5-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.935 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.424	SlogP: 2.9763	Reactive groups: 0

Topological Properties
Globularity: 0.054491	Sterimol/B1: 2.42908	Sterimol/B2: 3.06294	Sterimol/B3: 4.02823
Sterimol/B4: 7.24284	Sterimol/L: 15.9852

Surface and Volume Properties
Accessible surface: 531.075	Positive charged surface: 375.207	Negative charged surface: 155.868	Volume: 274.75
Hydrophobic surface: 474.026	Hydrophilic surface: 57.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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.