MMsINC Database Search


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MMsINC code: MMs00922890

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncccc1

InChI:

InChI=1/C23H19N3O3/c1-28-20-11-10-15(13-21(20)29-2)19-14-17(16-7-3-4-8-18(16)25-19)23(27)26-22-9-5-6-12-24-22/h3-14H,1-2H3,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.306 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.49247	SlogP: 4.5663	Reactive groups: 0

Topological Properties
Globularity: 0.00436427	Sterimol/B1: 2.01996	Sterimol/B2: 2.39262	Sterimol/B3: 2.59317
Sterimol/B4: 11.7367	Sterimol/L: 17.7282

Surface and Volume Properties
Accessible surface: 669.421	Positive charged surface: 443.905	Negative charged surface: 214.143	Volume: 366.625
Hydrophobic surface: 585.449	Hydrophilic surface: 83.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.