MMsINC Database Search


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MMsINC code: MMs00217849

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(OC(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.591 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -6.14888	SlogP: 5.34292	Reactive groups: 0

Topological Properties
Globularity: 0.0777899	Sterimol/B1: 2.1208	Sterimol/B2: 3.78811	Sterimol/B3: 4.124
Sterimol/B4: 10.3568	Sterimol/L: 15.8847

Surface and Volume Properties
Accessible surface: 630.732	Positive charged surface: 332.558	Negative charged surface: 298.174	Volume: 344.625
Hydrophobic surface: 535.957	Hydrophilic surface: 94.775

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.