MMsINC Database Search


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MMsINC code: MMs00693907

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1ccccc1C(=O)Nc1nc2c(n1CCOc1cc(ccc1)C)cccc2

InChI:

InChI=1/C23H20ClN3O2/c1-16-7-6-8-17(15-16)29-14-13-27-21-12-5-4-11-20(21)25-23(27)26-22(28)18-9-2-3-10-19(18)24/h2-12,15H,13-14H2,1H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5175 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -7.32325	SlogP: 5.59582	Reactive groups: 0

Topological Properties
Globularity: 0.0773179	Sterimol/B1: 3.0368	Sterimol/B2: 5.08994	Sterimol/B3: 5.56328
Sterimol/B4: 10.0024	Sterimol/L: 17.1918

Surface and Volume Properties
Accessible surface: 700.185	Positive charged surface: 374.347	Negative charged surface: 325.838	Volume: 379.5
Hydrophobic surface: 641.419	Hydrophilic surface: 58.766

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.