MMsINC Database Search


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MMsINC code: MMs00386869

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2cc(OCCC)ccc2)ccc1N1CCOCC1

InChI:

InChI=1/C20H23ClN2O3/c1-2-10-26-17-5-3-4-15(13-17)20(24)22-16-6-7-19(18(21)14-16)23-8-11-25-12-9-23/h3-7,13-14H,2,8-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.425 kcal/mol

Physical Properties
Molecular Weight: 374.868 g/mol	logS: -4.88741	SlogP: 4.2177	Reactive groups: 0

Topological Properties
Globularity: 0.0224845	Sterimol/B1: 2.68303	Sterimol/B2: 3.51617	Sterimol/B3: 3.53658
Sterimol/B4: 6.17996	Sterimol/L: 20.9772

Surface and Volume Properties
Accessible surface: 661.69	Positive charged surface: 433.63	Negative charged surface: 228.059	Volume: 353.125
Hydrophobic surface: 571.44	Hydrophilic surface: 90.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.