MMsINC Database Search


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MMsINC code: MMs00666708

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C22H17ClN2O2/c23-17-9-12-20-19(14-17)25-22(27-20)16-7-10-18(11-8-16)24-21(26)13-6-15-4-2-1-3-5-15/h1-5,7-12,14H,6,13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0782 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -7.34822	SlogP: 5.71947	Reactive groups: 0

Topological Properties
Globularity: 0.0161989	Sterimol/B1: 3.10388	Sterimol/B2: 3.52066	Sterimol/B3: 4.16611
Sterimol/B4: 4.59717	Sterimol/L: 23.0579

Surface and Volume Properties
Accessible surface: 667.39	Positive charged surface: 350.481	Negative charged surface: 316.909	Volume: 351.125
Hydrophobic surface: 586.299	Hydrophilic surface: 81.091

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.