MMsINC Database Search


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MMsINC code: MMs01065758

Type: Neutral
Formula: C₂₂H₁₉ClN₄O₂

SMILES:

Clc1cc(NC(=O)c2cnn(c2-n2cccc2)-c2ccc(cc2)C)c(OC)cc1

InChI:

InChI=1/C22H19ClN4O2/c1-15-5-8-17(9-6-15)27-22(26-11-3-4-12-26)18(14-24-27)21(28)25-19-13-16(23)7-10-20(19)29-2/h3-14H,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.888 kcal/mol

Physical Properties
Molecular Weight: 406.873 g/mol	logS: -5.23972	SlogP: 4.88572	Reactive groups: 0

Topological Properties
Globularity: 0.0314083	Sterimol/B1: 3.02966	Sterimol/B2: 3.68528	Sterimol/B3: 4.3662
Sterimol/B4: 6.26698	Sterimol/L: 18.2551

Surface and Volume Properties
Accessible surface: 669.216	Positive charged surface: 383.615	Negative charged surface: 285.601	Volume: 376
Hydrophobic surface: 607.392	Hydrophilic surface: 61.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.