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MMsINC code: MMs01021417

Type: Neutral
Formula: C₂₄H₁₈ClN₃O

SMILES:

Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)Nc1ccccc1C

InChI:

InChI=1/C24H18ClN3O/c1-15-7-2-4-11-20(15)26-24-27-22(16-8-6-9-17(25)13-16)19-14-29-21-12-5-3-10-18(21)23(19)28-24/h2-13H,14H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3882 kcal/mol

Physical Properties
Molecular Weight: 399.881 g/mol	logS: -8.3677	SlogP: 6.67482	Reactive groups: 0

Topological Properties
Globularity: 0.0457694	Sterimol/B1: 2.24121	Sterimol/B2: 3.334	Sterimol/B3: 3.82327
Sterimol/B4: 11.3017	Sterimol/L: 16.1768

Surface and Volume Properties
Accessible surface: 649.046	Positive charged surface: 343.176	Negative charged surface: 300.098	Volume: 373.5
Hydrophobic surface: 587.202	Hydrophilic surface: 61.844

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: 0

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Ions/Tautomers related molecules: no related molecules available.