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MMsINC code: MMs00250875

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

ClC=1C=Cc2n(C=1)c(NCc1cc3OCOc3cc1)c(n2)-c1ccc(OC)cc1

InChI:

InChI=1/C22H18ClN3O3/c1-27-17-6-3-15(4-7-17)21-22(26-12-16(23)5-9-20(26)25-21)24-11-14-2-8-18-19(10-14)29-13-28-18/h2-10,12,24H,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.296 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -5.72283	SlogP: 5.3388	Reactive groups: 0

Topological Properties
Globularity: 0.0773473	Sterimol/B1: 2.38332	Sterimol/B2: 3.66911	Sterimol/B3: 3.89949
Sterimol/B4: 12.9126	Sterimol/L: 15.3314

Surface and Volume Properties
Accessible surface: 661.309	Positive charged surface: 374.67	Negative charged surface: 286.639	Volume: 366.125
Hydrophobic surface: 577.584	Hydrophilic surface: 83.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.