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MMsINC code: MMs01938939

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₂

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C16H20ClN3O2/c17-13-2-3-14-12(10-13)11-15(19-14)16(21)18-4-1-5-20-6-8-22-9-7-20/h2-3,10-11,19H,1,4-9H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8454 kcal/mol

Physical Properties
Molecular Weight: 321.808 g/mol	logS: -3.09926	SlogP: 2.2734	Reactive groups: 0

Topological Properties
Globularity: 0.0196892	Sterimol/B1: 2.51725	Sterimol/B2: 2.86245	Sterimol/B3: 3.51519
Sterimol/B4: 6.24112	Sterimol/L: 20.2303

Surface and Volume Properties
Accessible surface: 585.72	Positive charged surface: 379.906	Negative charged surface: 200.002	Volume: 301.375
Hydrophobic surface: 501.1	Hydrophilic surface: 84.62

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

MMs01938940
IBS-ZINC05323110