MMsINC Database Search


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MMsINC code: MMs00674018

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1

InChI:

InChI=1/C22H19N3O3/c1-14(2)27-18-11-7-15(8-12-18)21(26)24-17-9-5-16(6-10-17)22-25-20-19(28-22)4-3-13-23-20/h3-14H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.434 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -7.82682	SlogP: 4.9293	Reactive groups: 0

Topological Properties
Globularity: 0.0102755	Sterimol/B1: 2.27948	Sterimol/B2: 2.87738	Sterimol/B3: 4.0547
Sterimol/B4: 5.51146	Sterimol/L: 23.1011

Surface and Volume Properties
Accessible surface: 669.379	Positive charged surface: 406.729	Negative charged surface: 262.65	Volume: 356.375
Hydrophobic surface: 522.767	Hydrophilic surface: 146.612

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.