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MMsINC code: MMs01605429

Type: Neutral
Formula: C₁₉H₁₉ClN₃O₃+

SMILES:

Clc1ccc(cc1)C(=O)NCCCC(OCc1[nH+]c2c([nH]1)cccc2)=O

InChI:

InChI=1/C19H18ClN3O3/c20-14-9-7-13(8-10-14)19(25)21-11-3-6-18(24)26-12-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-5,7-10H,3,6,11-12H2,(H,21,25)(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7584 kcal/mol

Physical Properties
Molecular Weight: 372.832 g/mol	logS: -4.75219	SlogP: 3.1552	Reactive groups: 1

Topological Properties
Globularity: 0.0262979	Sterimol/B1: 2.78267	Sterimol/B2: 3.44977	Sterimol/B3: 3.56559
Sterimol/B4: 5.13951	Sterimol/L: 23.7635

Surface and Volume Properties
Accessible surface: 671.996	Positive charged surface: 403.834	Negative charged surface: 268.162	Volume: 344.875
Hydrophobic surface: 506.909	Hydrophilic surface: 165.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01605430
ENAMINE-ZINC05266738