MMsINC Database Search


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MMsINC code: MMs00803980

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)CC(=O)NCC(=O)NCC(=O)N1CCCCC1

InChI:

InChI=1/C17H22ClN3O3/c18-14-6-4-13(5-7-14)10-15(22)19-11-16(23)20-12-17(24)21-8-2-1-3-9-21/h4-7H,1-3,8-12H2,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2387 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -3.32007	SlogP: 1.12737	Reactive groups: 0

Topological Properties
Globularity: 0.0297504	Sterimol/B1: 2.46537	Sterimol/B2: 3.79358	Sterimol/B3: 3.9847
Sterimol/B4: 4.97819	Sterimol/L: 21.7507

Surface and Volume Properties
Accessible surface: 632.714	Positive charged surface: 408.12	Negative charged surface: 224.594	Volume: 329.5
Hydrophobic surface: 500.395	Hydrophilic surface: 132.319

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.