MMsINC Database Search


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MMsINC code: MMs02068385

Type: Neutral
Formula: C₂₂H₁₉ClN₄O₂

SMILES:

Clc1c2c(ncc1C(=O)Nc1cc(ccc1OC)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C22H19ClN4O2/c1-13-9-10-18(29-3)17(11-13)25-22(28)16-12-24-21-19(20(16)23)14(2)26-27(21)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.11 kcal/mol

Physical Properties
Molecular Weight: 406.873 g/mol	logS: -6.90636	SlogP: 4.95164	Reactive groups: 0

Topological Properties
Globularity: 0.0230017	Sterimol/B1: 2.1676	Sterimol/B2: 3.68212	Sterimol/B3: 4.39991
Sterimol/B4: 8.37749	Sterimol/L: 18.4897

Surface and Volume Properties
Accessible surface: 672.951	Positive charged surface: 415.427	Negative charged surface: 251.845	Volume: 374.25
Hydrophobic surface: 628.072	Hydrophilic surface: 44.879

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.