MMsINC Database Search


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MMsINC code: MMs00685269

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)c2ccc(OCC)cc2)c1C

InChI:

InChI=1/C22H19N3O3/c1-3-27-16-11-9-15(10-12-16)21(26)24-18-7-4-6-17(14(18)2)22-25-20-19(28-22)8-5-13-23-20/h4-13H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.733 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -7.66008	SlogP: 4.84922	Reactive groups: 0

Topological Properties
Globularity: 0.0145614	Sterimol/B1: 2.72567	Sterimol/B2: 3.06457	Sterimol/B3: 3.19628
Sterimol/B4: 7.96211	Sterimol/L: 21.1119

Surface and Volume Properties
Accessible surface: 658.087	Positive charged surface: 403.282	Negative charged surface: 254.805	Volume: 354.75
Hydrophobic surface: 544.556	Hydrophilic surface: 113.531

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.