MMsINC Database Search


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MMsINC code: MMs00716929

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1cc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)CCCC)ccc1

InChI:

InChI=1/C20H19ClN2O3/c1-2-3-11-17(18(24)22-14-8-6-7-13(21)12-14)23-19(25)15-9-4-5-10-16(15)20(23)26/h4-10,12,17H,2-3,11H2,1H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4383 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -6.22487	SlogP: 4.1335	Reactive groups: 0

Topological Properties
Globularity: 0.0882858	Sterimol/B1: 2.38541	Sterimol/B2: 4.01378	Sterimol/B3: 4.33603
Sterimol/B4: 10.1134	Sterimol/L: 15.5176

Surface and Volume Properties
Accessible surface: 632.715	Positive charged surface: 329.936	Negative charged surface: 302.778	Volume: 343.5
Hydrophobic surface: 523.408	Hydrophilic surface: 109.307

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.