MMsINC Database Search


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MMsINC code: MMs00686466

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2cc(nc3c2cccc3)-c2oc(cc2)C)c(cc1)C

InChI:

InChI=1/C22H17ClN2O2/c1-13-7-9-15(23)11-19(13)25-22(26)17-12-20(21-10-8-14(2)27-21)24-18-6-4-3-5-16(17)18/h3-12H,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5559 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -7.11419	SlogP: 6.01734	Reactive groups: 0

Topological Properties
Globularity: 0.0285722	Sterimol/B1: 2.24087	Sterimol/B2: 3.35612	Sterimol/B3: 4.80302
Sterimol/B4: 10.3816	Sterimol/L: 16.2088

Surface and Volume Properties
Accessible surface: 640.706	Positive charged surface: 324.088	Negative charged surface: 311.758	Volume: 351.75
Hydrophobic surface: 594.436	Hydrophilic surface: 46.27

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.