MMsINC Database Search


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MMsINC code: MMs02008180

Type: Neutral
Formula: C₂₂H₁₉ClN₄O₂

SMILES:

Clc1ccc(OC(C(=O)Nc2cc(ccc2)-c2nc3n(c2)C=CC=N3)(C)C)cc1

InChI:

InChI=1/C22H19ClN4O2/c1-22(2,29-18-9-7-16(23)8-10-18)20(28)25-17-6-3-5-15(13-17)19-14-27-12-4-11-24-21(27)26-19/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)=158.218 kcal/mol

Physical Properties
Molecular Weight: 406.873 g/mol	logS: -6.8938	SlogP: 5.1862	Reactive groups: 0

Topological Properties
Globularity: 0.0426239	Sterimol/B1: 2.02899	Sterimol/B2: 4.60088	Sterimol/B3: 6.60167
Sterimol/B4: 7.54949	Sterimol/L: 16.2758

Surface and Volume Properties
Accessible surface: 656.148	Positive charged surface: 348.979	Negative charged surface: 307.17	Volume: 373.625
Hydrophobic surface: 513.194	Hydrophilic surface: 142.954

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.