MMsINC Database Search


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MMsINC code: MMs02609360

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1ccc(-n2ncc(c2)-c2ccccc2NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C20H20ClN3O/c1-20(2,3)19(25)23-18-7-5-4-6-17(18)14-12-22-24(13-14)16-10-8-15(21)9-11-16/h4-13H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0397 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -5.51422	SlogP: 5.1773	Reactive groups: 0

Topological Properties
Globularity: 0.0649495	Sterimol/B1: 3.187	Sterimol/B2: 3.43966	Sterimol/B3: 3.87258
Sterimol/B4: 8.72114	Sterimol/L: 17.3018

Surface and Volume Properties
Accessible surface: 612.661	Positive charged surface: 311.271	Negative charged surface: 301.39	Volume: 339.875
Hydrophobic surface: 518.548	Hydrophilic surface: 94.113

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.