MMsINC Database Search


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MMsINC code: MMs01018757

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2c3c(CN(CC4OCCC4)C3=O)ccc2)cc1

InChI:

InChI=1/C20H19ClN2O3/c21-14-6-8-15(9-7-14)22-19(24)17-5-1-3-13-11-23(20(25)18(13)17)12-16-4-2-10-26-16/h1,3,5-9,16H,2,4,10-12H2,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.208 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.94672	SlogP: 3.9935	Reactive groups: 0

Topological Properties
Globularity: 0.0420333	Sterimol/B1: 2.41819	Sterimol/B2: 2.95537	Sterimol/B3: 4.02664
Sterimol/B4: 10.2756	Sterimol/L: 16.4795

Surface and Volume Properties
Accessible surface: 620.207	Positive charged surface: 385.919	Negative charged surface: 234.288	Volume: 337.625
Hydrophobic surface: 559.864	Hydrophilic surface: 60.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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.