MMsINC Database Search


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MMsINC code: MMs00733705

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cc(ccc1)-c1nc2c(nc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.663 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -5.15001	SlogP: 4.5663	Reactive groups: 0

Topological Properties
Globularity: 0.0290563	Sterimol/B1: 2.46655	Sterimol/B2: 4.92267	Sterimol/B3: 5.79015
Sterimol/B4: 6.87334	Sterimol/L: 19.3556

Surface and Volume Properties
Accessible surface: 675.696	Positive charged surface: 443.399	Negative charged surface: 227.175	Volume: 367.75
Hydrophobic surface: 574.847	Hydrophilic surface: 100.849

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.