MMsINC Database Search


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MMsINC code: MMs00536629

Type: Neutral
Formula: C₂₂H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)\C=N\c1cc2nc(oc2cc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H17ClN2O/c1-14-3-6-17(11-15(14)2)22-25-20-12-19(9-10-21(20)26-22)24-13-16-4-7-18(23)8-5-16/h3-13H,1-2H3/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2879 kcal/mol

Physical Properties
Molecular Weight: 360.844 g/mol	logS: -8.30742	SlogP: 6.51564	Reactive groups: 0

Topological Properties
Globularity: 0.0116736	Sterimol/B1: 2.67749	Sterimol/B2: 3.00938	Sterimol/B3: 3.2151
Sterimol/B4: 5.7514	Sterimol/L: 22.0576

Surface and Volume Properties
Accessible surface: 654.486	Positive charged surface: 340.625	Negative charged surface: 313.861	Volume: 345
Hydrophobic surface: 598.667	Hydrophilic surface: 55.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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.