MMsINC Database Search


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MMsINC code: MMs01517944

Type: Neutral
Formula: C₁₇H₁₉ClN₄O₄

SMILES:

Clc1ccccc1NC(=O)CN(CC(=O)NC(=O)NCc1occc1)C

InChI:

InChI=1/C17H19ClN4O4/c1-22(10-15(23)20-14-7-3-2-6-13(14)18)11-16(24)21-17(25)19-9-12-5-4-8-26-12/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)=94.1679 kcal/mol

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

Topological Properties
Globularity: 0.0237595	Sterimol/B1: 2.08648	Sterimol/B2: 4.3066	Sterimol/B3: 4.74901
Sterimol/B4: 5.16543	Sterimol/L: 22.0617

Surface and Volume Properties
Accessible surface: 660.528	Positive charged surface: 386.003	Negative charged surface: 274.525	Volume: 336.625
Hydrophobic surface: 512.04	Hydrophilic surface: 148.488

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.