MMsINC Database Search


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MMsINC code: MMs00328560

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccc(OCCNC(=O)Cn2cc(c3c2cccc3)C(=O)C)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-14(24)18-12-23(19-5-3-2-4-17(18)19)13-20(25)22-10-11-26-16-8-6-15(21)7-9-16/h2-9,12H,10-11,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3953 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.63264	SlogP: 3.9589	Reactive groups: 0

Topological Properties
Globularity: 0.0336795	Sterimol/B1: 1.99436	Sterimol/B2: 2.76337	Sterimol/B3: 3.98503
Sterimol/B4: 8.71175	Sterimol/L: 20.0871

Surface and Volume Properties
Accessible surface: 651.703	Positive charged surface: 356.195	Negative charged surface: 290.205	Volume: 345.875
Hydrophobic surface: 564.726	Hydrophilic surface: 86.977

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.