MMsINC Database Search


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MMsINC code: MMs00902441

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1cc(OC)c(NC(=O)C2=CN(c3nc(ccc3C2=O)C)CC)cc1C

InChI:

InChI=1/C20H20ClN3O3/c1-5-24-10-14(18(25)13-7-6-12(3)22-19(13)24)20(26)23-16-8-11(2)15(21)9-17(16)27-4/h6-10H,5H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2059 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -4.68349	SlogP: 3.90564	Reactive groups: 1

Topological Properties
Globularity: 0.0414237	Sterimol/B1: 2.05451	Sterimol/B2: 2.35012	Sterimol/B3: 5.28683
Sterimol/B4: 8.33704	Sterimol/L: 18.3544

Surface and Volume Properties
Accessible surface: 646.732	Positive charged surface: 409.494	Negative charged surface: 237.239	Volume: 352.375
Hydrophobic surface: 542.455	Hydrophilic surface: 104.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.