MMsINC Database Search


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MMsINC code: MMs01340105

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)COc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C23H19N3O3/c27-22(15-29-23-20-8-4-5-9-21(20)24-16-25-23)26-18-10-12-19(13-11-18)28-14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.441 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -6.31077	SlogP: 4.4927	Reactive groups: 0

Topological Properties
Globularity: 0.0159298	Sterimol/B1: 3.21282	Sterimol/B2: 3.58311	Sterimol/B3: 3.94258
Sterimol/B4: 6.00183	Sterimol/L: 22.9625

Surface and Volume Properties
Accessible surface: 697.912	Positive charged surface: 422.722	Negative charged surface: 270.011	Volume: 368.75
Hydrophobic surface: 569.602	Hydrophilic surface: 128.31

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.