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MMsINC code: MMs02035870

Type: Neutral
Formula: C₁₇H₂₆ClN₃O₃

SMILES:

Clc1ccc(NC(=O)CC(NCCCN(CC)CC)C(O)=O)cc1

InChI:

InChI=1/C17H26ClN3O3/c1-3-21(4-2)11-5-10-19-15(17(23)24)12-16(22)20-14-8-6-13(18)7-9-14/h6-9,15,19H,3-5,10-12H2,1-2H3,(H,20,22)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8696 kcal/mol

Physical Properties
Molecular Weight: 355.866 g/mol	logS: -2.72004	SlogP: 2.4433	Reactive groups: 0

Topological Properties
Globularity: 0.0946416	Sterimol/B1: 2.21068	Sterimol/B2: 5.72072	Sterimol/B3: 6.03205
Sterimol/B4: 7.79236	Sterimol/L: 16.3109

Surface and Volume Properties
Accessible surface: 664.4	Positive charged surface: 425.744	Negative charged surface: 238.656	Volume: 341.5
Hydrophobic surface: 486.965	Hydrophilic surface: 177.435

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02035871
IFLAB-ZINC04279985