MMsINC Database Search


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MMsINC code: MMs01426764

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄

SMILES:

Clc1ccccc1NC(=O)CN(C(=O)COC(=O)c1cccc(C)c1C)C

InChI:

InChI=1/C20H21ClN2O4/c1-13-7-6-8-15(14(13)2)20(26)27-12-19(25)23(3)11-18(24)22-17-10-5-4-9-16(17)21/h4-10H,11-12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.822 kcal/mol

Physical Properties
Molecular Weight: 388.851 g/mol	logS: -5.51175	SlogP: 3.21074	Reactive groups: 0

Topological Properties
Globularity: 0.0593324	Sterimol/B1: 4.02047	Sterimol/B2: 4.02782	Sterimol/B3: 5.01661
Sterimol/B4: 6.19626	Sterimol/L: 19.5266

Surface and Volume Properties
Accessible surface: 672.72	Positive charged surface: 390.359	Negative charged surface: 282.361	Volume: 361.625
Hydrophobic surface: 582.197	Hydrophilic surface: 90.523

Pharmacophoric Properties
Hydrogen bond donors: 1	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.