MMsINC Database Search


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MMsINC code: MMs01438573

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C22H19ClN2O3/c23-18-10-6-16(7-11-18)14-24-21(26)15-25-22(27)17-8-12-20(13-9-17)28-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4661 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -5.98848	SlogP: 4.4449	Reactive groups: 0

Topological Properties
Globularity: 0.0312012	Sterimol/B1: 2.29642	Sterimol/B2: 3.14058	Sterimol/B3: 4.05283
Sterimol/B4: 6.09999	Sterimol/L: 23.8599

Surface and Volume Properties
Accessible surface: 693.818	Positive charged surface: 366.675	Negative charged surface: 327.144	Volume: 367.625
Hydrophobic surface: 592.199	Hydrophilic surface: 101.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.