MMsINC Database Search


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MMsINC code: MMs01518082

Type: Neutral
Formula: C₁₇H₁₉ClN₄O₄

SMILES:

Clc1ccc(NC(=O)CN(CC(=O)NC(=O)NCc2occc2)C)cc1

InChI:

InChI=1/C17H19ClN4O4/c1-22(10-15(23)20-13-6-4-12(18)5-7-13)11-16(24)21-17(25)19-9-14-3-2-8-26-14/h2-8H,9-11H2,1H3,(H,20,23)(H2,19,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7394 kcal/mol

Physical Properties
Molecular Weight: 378.816 g/mol	logS: -4.13972	SlogP: 2.0957	Reactive groups: 0

Topological Properties
Globularity: 0.0235886	Sterimol/B1: 2.09598	Sterimol/B2: 3.59229	Sterimol/B3: 4.24361
Sterimol/B4: 5.17136	Sterimol/L: 23.2051

Surface and Volume Properties
Accessible surface: 666.066	Positive charged surface: 385.879	Negative charged surface: 280.187	Volume: 338.5
Hydrophobic surface: 510.432	Hydrophilic surface: 155.634

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.