MMsINC Database Search


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MMsINC code: MMs01716842

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C1N(CC(O)c2ccccc2)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C18H18N2O3/c1-18(14-10-6-3-7-11-14)16(22)20(17(23)19-18)12-15(21)13-8-4-2-5-9-13/h2-11,15,21H,12H2,1H3,(H,19,23)/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1452 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.69496	SlogP: 2.5942	Reactive groups: 0

Topological Properties
Globularity: 0.111547	Sterimol/B1: 2.29907	Sterimol/B2: 2.74921	Sterimol/B3: 5.5281
Sterimol/B4: 6.6332	Sterimol/L: 15.5791

Surface and Volume Properties
Accessible surface: 544.262	Positive charged surface: 303.56	Negative charged surface: 240.702	Volume: 296.375
Hydrophobic surface: 425.709	Hydrophilic surface: 118.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.