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MMsINC code: MMs00402973

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃

SMILES:

Clc1ccccc1C(=O)NC1CCN(CC1)CC(=O)NCc1occc1

InChI:

InChI=1/C19H22ClN3O3/c20-17-6-2-1-5-16(17)19(25)22-14-7-9-23(10-8-14)13-18(24)21-12-15-4-3-11-26-15/h1-6,11,14H,7-10,12-13H2,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1197 kcal/mol

Physical Properties
Molecular Weight: 375.856 g/mol	logS: -4.40761	SlogP: 2.71	Reactive groups: 0

Topological Properties
Globularity: 0.0374465	Sterimol/B1: 2.29836	Sterimol/B2: 4.18413	Sterimol/B3: 4.76031
Sterimol/B4: 5.42938	Sterimol/L: 21.7863

Surface and Volume Properties
Accessible surface: 657.227	Positive charged surface: 393.472	Negative charged surface: 263.756	Volume: 349.375
Hydrophobic surface: 568.786	Hydrophilic surface: 88.441

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

MMs00402974
ASINEX-ZINC04909290