MMsINC Database Search


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MMsINC code: MMs00729778

Type: Neutral
Formula: C₂₃H₁₆ClN₃O₃

SMILES:

Clc1cc2c(nc(cc2C(=O)Nc2cc3OCCOc3cc2)-c2cccnc2)cc1

InChI:

InChI=1/C23H16ClN3O3/c24-15-3-5-19-17(10-15)18(12-20(27-19)14-2-1-7-25-13-14)23(28)26-16-4-6-21-22(11-16)30-9-8-29-21/h1-7,10-13H,8-9H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.399 kcal/mol

Physical Properties
Molecular Weight: 417.852 g/mol	logS: -6.06434	SlogP: 4.9737	Reactive groups: 0

Topological Properties
Globularity: 0.0163364	Sterimol/B1: 2.5959	Sterimol/B2: 3.41733	Sterimol/B3: 3.61358
Sterimol/B4: 10.1659	Sterimol/L: 18.7232

Surface and Volume Properties
Accessible surface: 664.799	Positive charged surface: 388.895	Negative charged surface: 265.09	Volume: 367.25
Hydrophobic surface: 580.936	Hydrophilic surface: 83.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.