MMsINC Database Search


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MMsINC code: MMs00999678

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(Nc2cc(OC)c(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C22H18ClN3O2/c1-27-19-12-11-14(13-20(19)28-2)24-22-16-8-4-6-10-18(16)25-21(26-22)15-7-3-5-9-17(15)23/h3-13H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.416 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -7.58671	SlogP: 5.711	Reactive groups: 0

Topological Properties
Globularity: 0.03893	Sterimol/B1: 2.51607	Sterimol/B2: 4.15015	Sterimol/B3: 4.66708
Sterimol/B4: 9.47691	Sterimol/L: 14.4272

Surface and Volume Properties
Accessible surface: 625.556	Positive charged surface: 394.735	Negative charged surface: 221.528	Volume: 361
Hydrophobic surface: 572.194	Hydrophilic surface: 53.362

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.