MMsINC Database Search


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MMsINC code: MMs00712021

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1cc(ccc1)C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O

InChI:

InChI=1/C22H18ClN3O/c1-14-8-9-15-10-11-18(22(27)21(15)25-14)20(16-5-4-6-17(23)13-16)26-19-7-2-3-12-24-19/h2-13,20,27H,1H3,(H,24,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.114 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -5.04453	SlogP: 5.59422	Reactive groups: 0

Topological Properties
Globularity: 0.170483	Sterimol/B1: 2.50889	Sterimol/B2: 4.79206	Sterimol/B3: 6.32002
Sterimol/B4: 7.16555	Sterimol/L: 16.5368

Surface and Volume Properties
Accessible surface: 624.568	Positive charged surface: 338.284	Negative charged surface: 280.716	Volume: 355
Hydrophobic surface: 552.916	Hydrophilic surface: 71.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.