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MMsINC code: MMs00419475

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃

SMILES:

Clc1ccc(NC(=O)C(N(CCO)CCO)c2ccccc2)cc1

InChI:

InChI=1/C18H21ClN2O3/c19-15-6-8-16(9-7-15)20-18(24)17(14-4-2-1-3-5-14)21(10-12-22)11-13-23/h1-9,17,22-23H,10-13H2,(H,20,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.16 kcal/mol

Physical Properties
Molecular Weight: 348.83 g/mol	logS: -3.58197	SlogP: 2.4019	Reactive groups: 0

Topological Properties
Globularity: 0.204863	Sterimol/B1: 2.49712	Sterimol/B2: 3.47014	Sterimol/B3: 5.21636
Sterimol/B4: 9.78411	Sterimol/L: 15.3764

Surface and Volume Properties
Accessible surface: 593.204	Positive charged surface: 373.096	Negative charged surface: 220.108	Volume: 326.875
Hydrophobic surface: 501.47	Hydrophilic surface: 91.734

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00419476
ASINEX-ZINC04974186