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MMsINC code: MMs01602975

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

Oc1ccc2c(cccc2)c1C1NC(=O)NC2=C1C(=O)CC(C2)(C)C

InChI:

InChI=1/C20H20N2O3/c1-20(2)9-13-17(15(24)10-20)18(22-19(25)21-13)16-12-6-4-3-5-11(12)7-8-14(16)23/h3-8,18,23H,9-10H2,1-2H3,(H2,21,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9146 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.0942	SlogP: 3.638	Reactive groups: 1

Topological Properties
Globularity: 0.182863	Sterimol/B1: 2.67674	Sterimol/B2: 3.1055	Sterimol/B3: 4.92505
Sterimol/B4: 6.997	Sterimol/L: 13.8229

Surface and Volume Properties
Accessible surface: 529.371	Positive charged surface: 323.843	Negative charged surface: 199.074	Volume: 314.5
Hydrophobic surface: 365.021	Hydrophilic surface: 164.35

Pharmacophoric Properties
Hydrogen bond donors: 3	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.