MMsINC Database Search


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MMsINC code: MMs00685384

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1cc(NC(=O)c2ccc(OCC)cc2)ccc1

InChI:

InChI=1/C22H19ClN2O3/c1-2-28-18-12-10-15(11-13-18)21(26)24-16-6-5-7-17(14-16)25-22(27)19-8-3-4-9-20(19)23/h3-14H,2H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.459 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -6.43674	SlogP: 5.2433	Reactive groups: 0

Topological Properties
Globularity: 0.0222568	Sterimol/B1: 2.89056	Sterimol/B2: 4.07298	Sterimol/B3: 4.12423
Sterimol/B4: 7.23568	Sterimol/L: 21.549

Surface and Volume Properties
Accessible surface: 683.474	Positive charged surface: 371.443	Negative charged surface: 312.031	Volume: 364.375
Hydrophobic surface: 587.104	Hydrophilic surface: 96.37

Pharmacophoric Properties
Hydrogen bond donors: 2	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.