MMsINC Database Search


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MMsINC code: MMs00718803

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₃

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1cc(OC)c(NC(=O)CCCC)cc1

InChI:

InChI=1/C19H20Cl2N2O3/c1-3-4-5-18(24)23-16-9-7-13(11-17(16)26-2)22-19(25)12-6-8-14(20)15(21)10-12/h6-11H,3-5H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1727 kcal/mol

Physical Properties
Molecular Weight: 395.286 g/mol	logS: -6.31549	SlogP: 5.383	Reactive groups: 0

Topological Properties
Globularity: 0.0306476	Sterimol/B1: 2.49594	Sterimol/B2: 3.75295	Sterimol/B3: 4.20301
Sterimol/B4: 7.65908	Sterimol/L: 22.0318

Surface and Volume Properties
Accessible surface: 674.437	Positive charged surface: 391.594	Negative charged surface: 282.842	Volume: 357.125
Hydrophobic surface: 571.817	Hydrophilic surface: 102.62

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.