MMsINC Database Search


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MMsINC code: MMs02711555

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₄O

SMILES:

Clc1ccc(NC(=O)Nc2ccc(Nc3c4c(ncc3)cc(Cl)cc4)cc2)cc1

InChI:

InChI=1/C22H16Cl2N4O/c23-14-1-4-17(5-2-14)27-22(29)28-18-8-6-16(7-9-18)26-20-11-12-25-21-13-15(24)3-10-19(20)21/h1-13H,(H,25,26)(H2,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.381 kcal/mol

Physical Properties
Molecular Weight: 423.303 g/mol	logS: -6.92949	SlogP: 6.9292	Reactive groups: 0

Topological Properties
Globularity: 0.0162335	Sterimol/B1: 2.21339	Sterimol/B2: 3.81348	Sterimol/B3: 3.93783
Sterimol/B4: 5.67032	Sterimol/L: 22.8695

Surface and Volume Properties
Accessible surface: 679.322	Positive charged surface: 331.373	Negative charged surface: 342.999	Volume: 372.5
Hydrophobic surface: 586.706	Hydrophilic surface: 92.616

Pharmacophoric Properties
Hydrogen bond donors: 3	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.