MMsINC Database Search


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MMsINC code: MMs00675556

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄

SMILES:

Clc1cc(C2NC(=O)NC(C)=C2C(OC)=O)c(OCc2ccccc2)cc1

InChI:

InChI=1/C20H19ClN2O4/c1-12-17(19(24)26-2)18(23-20(25)22-12)15-10-14(21)8-9-16(15)27-11-13-6-4-3-5-7-13/h3-10,18H,11H2,1-2H3,(H2,22,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5874 kcal/mol

Physical Properties
Molecular Weight: 386.835 g/mol	logS: -5.07013	SlogP: 4.0818	Reactive groups: 0

Topological Properties
Globularity: 0.190303	Sterimol/B1: 2.37877	Sterimol/B2: 3.44249	Sterimol/B3: 4.98775
Sterimol/B4: 8.90406	Sterimol/L: 14.6235

Surface and Volume Properties
Accessible surface: 579.061	Positive charged surface: 352.162	Negative charged surface: 226.899	Volume: 349.5
Hydrophobic surface: 482.358	Hydrophilic surface: 96.703

Pharmacophoric Properties
Hydrogen bond donors: 2	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.