MMsINC Database Search


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MMsINC code: MMs00178142

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)N1CCOCC1

InChI:

InChI=1/C15H16N2O3/c1-11-2-4-12(5-3-11)14-10-13(16-20-14)15(18)17-6-8-19-9-7-17/h2-5,10H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.633 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.38487	SlogP: 2.12242	Reactive groups: 0

Topological Properties
Globularity: 0.0215103	Sterimol/B1: 2.92648	Sterimol/B2: 3.24823	Sterimol/B3: 4.07591
Sterimol/B4: 4.17166	Sterimol/L: 16.9351

Surface and Volume Properties
Accessible surface: 510.398	Positive charged surface: 336.976	Negative charged surface: 173.421	Volume: 258.375
Hydrophobic surface: 440.506	Hydrophilic surface: 69.892

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.