MMsINC Database Search


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MMsINC code: MMs02068370

Type: Neutral
Formula: C₂₂H₁₉ClN₄O₂

SMILES:

Clc1c2c(ncc1C(=O)Nc1ccc(OCC)cc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C22H19ClN4O2/c1-3-29-17-11-9-15(10-12-17)25-22(28)18-13-24-21-19(20(18)23)14(2)26-27(21)16-7-5-4-6-8-16/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)=133.791 kcal/mol

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

Topological Properties
Globularity: 0.0160412	Sterimol/B1: 2.68852	Sterimol/B2: 3.51741	Sterimol/B3: 5.16998
Sterimol/B4: 5.96102	Sterimol/L: 21.3931

Surface and Volume Properties
Accessible surface: 683.487	Positive charged surface: 400.09	Negative charged surface: 277.477	Volume: 377.125
Hydrophobic surface: 608.609	Hydrophilic surface: 74.878

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.