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MMsINC code: MMs01602976

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9079 kcal/mol

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

Topological Properties
Globularity: 0.239152	Sterimol/B1: 2.38135	Sterimol/B2: 4.19566	Sterimol/B3: 4.5773
Sterimol/B4: 7.93666	Sterimol/L: 13.4901

Surface and Volume Properties
Accessible surface: 525.991	Positive charged surface: 323.976	Negative charged surface: 194.996	Volume: 313.875
Hydrophobic surface: 366.349	Hydrophilic surface: 159.642

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.