MMsINC Database Search


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MMsINC code: MMs00919819

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C15H16N2O3/c18-12-6-4-11(5-7-12)14-10-13(16-20-14)15(19)17-8-2-1-3-9-17/h4-7,10,18H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.988 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.01167	SlogP: 2.6733	Reactive groups: 0

Topological Properties
Globularity: 0.0262329	Sterimol/B1: 2.77831	Sterimol/B2: 2.85493	Sterimol/B3: 3.39099
Sterimol/B4: 5.47142	Sterimol/L: 16.5299

Surface and Volume Properties
Accessible surface: 500.206	Positive charged surface: 323.131	Negative charged surface: 177.075	Volume: 255.5
Hydrophobic surface: 396.209	Hydrophilic surface: 103.997

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.