MMsINC Database Search


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MMsINC code: MMs00656326

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

Oc1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C18H20N2O3/c1-18(2,3)20-17(23)12-6-4-8-14(10-12)19-16(22)13-7-5-9-15(21)11-13/h4-11,21H,1-3H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.548 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.12068	SlogP: 3.1728	Reactive groups: 0

Topological Properties
Globularity: 0.0334195	Sterimol/B1: 2.25036	Sterimol/B2: 3.57028	Sterimol/B3: 4.93042
Sterimol/B4: 7.24701	Sterimol/L: 17.6731

Surface and Volume Properties
Accessible surface: 578.826	Positive charged surface: 346.199	Negative charged surface: 232.628	Volume: 306.25
Hydrophobic surface: 413.499	Hydrophilic surface: 165.327

Pharmacophoric Properties
Hydrogen bond donors: 3	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.