MMsINC Database Search


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MMsINC code: MMs00850527

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

o1nc(cc1-c1cc(OC)ccc1)C(=O)NC1CCCC1

InChI:

InChI=1/C16H18N2O3/c1-20-13-8-4-5-11(9-13)15-10-14(18-21-15)16(19)17-12-6-2-3-7-12/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.449 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.73176	SlogP: 3.0226	Reactive groups: 0

Topological Properties
Globularity: 0.0249843	Sterimol/B1: 2.41488	Sterimol/B2: 3.33995	Sterimol/B3: 3.67759
Sterimol/B4: 5.62259	Sterimol/L: 18.3675

Surface and Volume Properties
Accessible surface: 550.431	Positive charged surface: 364.183	Negative charged surface: 186.248	Volume: 278
Hydrophobic surface: 465.243	Hydrophilic surface: 85.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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.