MMsINC Database Search


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MMsINC code: MMs00285574

Type: Neutral
Formula: C₂₂H₁₇ClN₂

SMILES:

Clc1ccc(cc1)Cn1nc(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17ClN2/c23-20-13-11-17(12-14-20)16-25-22(19-9-5-2-6-10-19)15-21(24-25)18-7-3-1-4-8-18/h1-15H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2285 kcal/mol

Physical Properties
Molecular Weight: 344.845 g/mol	logS: -7.00748	SlogP: 6.1852	Reactive groups: 0

Topological Properties
Globularity: 0.114109	Sterimol/B1: 4.20971	Sterimol/B2: 4.27637	Sterimol/B3: 5.37357
Sterimol/B4: 7.00523	Sterimol/L: 14.7195

Surface and Volume Properties
Accessible surface: 606.601	Positive charged surface: 293.072	Negative charged surface: 313.529	Volume: 340.5
Hydrophobic surface: 578.895	Hydrophilic surface: 27.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.