MMsINC Database Search


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MMsINC code: MMs03157391

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1OC(C)C)\C=C/1\NC(=O)N(Cc2ccccc2)C\1=O

InChI:

InChI=1/C20H19ClN2O3/c1-13(2)26-18-9-8-15(10-16(18)21)11-17-19(24)23(20(25)22-17)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,22,25)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3343 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -5.58075	SlogP: 4.4865	Reactive groups: 0

Topological Properties
Globularity: 0.0899654	Sterimol/B1: 3.48928	Sterimol/B2: 3.97875	Sterimol/B3: 5.72479
Sterimol/B4: 6.28396	Sterimol/L: 17.07

Surface and Volume Properties
Accessible surface: 633.87	Positive charged surface: 358.006	Negative charged surface: 275.864	Volume: 344.5
Hydrophobic surface: 497.087	Hydrophilic surface: 136.783

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.