MMsINC Database Search


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MMsINC code: MMs00178147

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)NC(COC)C

InChI:

InChI=1/C15H18N2O3/c1-10-4-6-12(7-5-10)14-8-13(17-20-14)15(18)16-11(2)9-19-3/h4-8,11H,9H2,1-3H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0584 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.66923	SlogP: 2.41472	Reactive groups: 0

Topological Properties
Globularity: 0.0187766	Sterimol/B1: 3.12784	Sterimol/B2: 3.29402	Sterimol/B3: 3.968
Sterimol/B4: 4.06527	Sterimol/L: 18.3142

Surface and Volume Properties
Accessible surface: 546.494	Positive charged surface: 359.735	Negative charged surface: 186.76	Volume: 271.375
Hydrophobic surface: 453.702	Hydrophilic surface: 92.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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.