MMsINC Database Search


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MMsINC code: MMs00422794

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃

SMILES:

Clc1ccc(OCC(=O)NCCCNC(=O)c2ccc(nc2)C)cc1C

InChI:

InChI=1/C19H22ClN3O3/c1-13-10-16(6-7-17(13)20)26-12-18(24)21-8-3-9-22-19(25)15-5-4-14(2)23-11-15/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5582 kcal/mol

Physical Properties
Molecular Weight: 375.856 g/mol	logS: -3.70008	SlogP: 2.66694	Reactive groups: 0

Topological Properties
Globularity: 0.00475132	Sterimol/B1: 2.37836	Sterimol/B2: 2.51223	Sterimol/B3: 2.82952
Sterimol/B4: 6.10478	Sterimol/L: 23.884

Surface and Volume Properties
Accessible surface: 698.044	Positive charged surface: 431.548	Negative charged surface: 266.496	Volume: 355.25
Hydrophobic surface: 580.699	Hydrophilic surface: 117.345

Pharmacophoric Properties
Hydrogen bond donors: 2	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.