MMsINC Database Search


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MMsINC code: MMs00165922

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1cc(\C=N\c2cccc(-c3oc4c(n3)cc(cc4)C)c2C)c(O)cc1

InChI:

InChI=1/C22H17ClN2O2/c1-13-6-9-21-19(10-13)25-22(27-21)17-4-3-5-18(14(17)2)24-12-15-11-16(23)7-8-20(15)26/h3-12,26H,1-2H3/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3864 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -7.63202	SlogP: 6.22124	Reactive groups: 0

Topological Properties
Globularity: 0.0391894	Sterimol/B1: 3.21683	Sterimol/B2: 3.83067	Sterimol/B3: 4.43632
Sterimol/B4: 6.28902	Sterimol/L: 20.4979

Surface and Volume Properties
Accessible surface: 651.932	Positive charged surface: 354.665	Negative charged surface: 297.267	Volume: 354
Hydrophobic surface: 574.154	Hydrophilic surface: 77.778

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.