MMsINC Database Search


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MMsINC code: MMs01819456

Type: Neutral
Formula: C₂₂H₁₈ClN₃

SMILES:

Clc1ccccc1-c1nc(Nc2cc(ccc2C)C)c2c(n1)cccc2

InChI:

InChI=1/C22H18ClN3/c1-14-11-12-15(2)20(13-14)25-22-17-8-4-6-10-19(17)24-21(26-22)16-7-3-5-9-18(16)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)=108.648 kcal/mol

Physical Properties
Molecular Weight: 359.86 g/mol	logS: -8.12034	SlogP: 6.31064	Reactive groups: 0

Topological Properties
Globularity: 0.0602236	Sterimol/B1: 2.0893	Sterimol/B2: 2.57573	Sterimol/B3: 5.00466
Sterimol/B4: 11.6044	Sterimol/L: 14.0277

Surface and Volume Properties
Accessible surface: 584.937	Positive charged surface: 314.546	Negative charged surface: 262.397	Volume: 347.5
Hydrophobic surface: 554.712	Hydrophilic surface: 30.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.