MMsINC Database Search


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MMsINC code: MMs00999417

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)ccc1OC

InChI:

InChI=1/C22H18ClN3O/c1-14-6-5-7-15(12-14)21-25-19-9-4-3-8-17(19)22(26-21)24-16-10-11-20(27-2)18(23)13-16/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)=100.558 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -8.01025	SlogP: 6.01082	Reactive groups: 0

Topological Properties
Globularity: 0.034498	Sterimol/B1: 2.72338	Sterimol/B2: 3.30095	Sterimol/B3: 3.7785
Sterimol/B4: 11.4504	Sterimol/L: 14.5064

Surface and Volume Properties
Accessible surface: 630.767	Positive charged surface: 349.037	Negative charged surface: 271.476	Volume: 356.625
Hydrophobic surface: 583.284	Hydrophilic surface: 47.483

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.