MMsINC Database Search


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MMsINC code: MMs00986505

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccc(N(C(=O)COC2=CC(=O)N(c3c2cccc3)CC)C)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-3-23-17-7-5-4-6-16(17)18(12-19(23)24)26-13-20(25)22(2)15-10-8-14(21)9-11-15/h4-12H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.791 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -5.14755	SlogP: 3.727	Reactive groups: 0

Topological Properties
Globularity: 0.0344652	Sterimol/B1: 2.67102	Sterimol/B2: 3.02438	Sterimol/B3: 4.25689
Sterimol/B4: 7.3694	Sterimol/L: 19.2493

Surface and Volume Properties
Accessible surface: 625.759	Positive charged surface: 349.495	Negative charged surface: 276.264	Volume: 346
Hydrophobic surface: 535.982	Hydrophilic surface: 89.777

Pharmacophoric Properties
Hydrogen bond donors: 0	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.