MMsINC Database Search


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MMsINC code: MMs01840529

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccc(Oc2nc(nc3c2cccc3)-c2cccc(OC)c2O)cc1C

InChI:

InChI=1/C22H17ClN2O3/c1-13-12-14(10-11-17(13)23)28-22-15-6-3-4-8-18(15)24-21(25-22)16-7-5-9-19(27-2)20(16)26/h3-12,26H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.702 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -7.49724	SlogP: 5.76512	Reactive groups: 0

Topological Properties
Globularity: 0.104961	Sterimol/B1: 2.75435	Sterimol/B2: 3.45546	Sterimol/B3: 4.59773
Sterimol/B4: 11.5324	Sterimol/L: 15.0721

Surface and Volume Properties
Accessible surface: 647.422	Positive charged surface: 366.87	Negative charged surface: 273.722	Volume: 357.75
Hydrophobic surface: 580.054	Hydrophilic surface: 67.368

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: 1

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Ions/Tautomers related molecules: no related molecules available.