MMsINC Database Search


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MMsINC code: MMs02068374

Type: Neutral
Formula: C₂₂H₁₉ClN₄O₂

SMILES:

Clc1c2c(ncc1C(=O)Nc1ccccc1OCC)n(nc2C)-c1ccccc1

InChI:

InChI=1/C22H19ClN4O2/c1-3-29-18-12-8-7-11-17(18)25-22(28)16-13-24-21-19(20(16)23)14(2)26-27(21)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.188 kcal/mol

Physical Properties
Molecular Weight: 406.873 g/mol	logS: -6.75965	SlogP: 5.03332	Reactive groups: 0

Topological Properties
Globularity: 0.0233934	Sterimol/B1: 2.20214	Sterimol/B2: 2.71968	Sterimol/B3: 3.77508
Sterimol/B4: 9.70667	Sterimol/L: 18.1687

Surface and Volume Properties
Accessible surface: 679.318	Positive charged surface: 404.05	Negative charged surface: 269.007	Volume: 373.125
Hydrophobic surface: 611.039	Hydrophilic surface: 68.279

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.