MMsINC Database Search


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MMsINC code: MMs00693910

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)COc2cc(cc(c2)C)C)ccc1

InChI:

InChI=1/C22H19N3O3/c1-14-9-15(2)11-18(10-14)27-13-20(26)24-17-6-3-5-16(12-17)22-25-21-19(28-22)7-4-8-23-21/h3-12H,13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.804 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -8.14668	SlogP: 4.52414	Reactive groups: 0

Topological Properties
Globularity: 0.0196075	Sterimol/B1: 2.56324	Sterimol/B2: 4.63714	Sterimol/B3: 5.06095
Sterimol/B4: 7.38673	Sterimol/L: 19.3941

Surface and Volume Properties
Accessible surface: 672.048	Positive charged surface: 418.365	Negative charged surface: 253.684	Volume: 357.25
Hydrophobic surface: 557.353	Hydrophilic surface: 114.695

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.