MMsINC Database Search


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MMsINC code: MMs03764464

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1cc(OC)cc(OC)c1-c1cc(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C21H19N3O3/c1-25-14-9-18(26-2)20(19(10-14)27-3)15-11-17(13-7-5-4-6-8-13)24-21(23)16(15)12-22/h4-11H,1-3H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.307 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.48251	SlogP: 3.89528	Reactive groups: 0

Topological Properties
Globularity: 0.239511	Sterimol/B1: 3.31096	Sterimol/B2: 5.30603	Sterimol/B3: 5.3149
Sterimol/B4: 6.94439	Sterimol/L: 16.8194

Surface and Volume Properties
Accessible surface: 638.341	Positive charged surface: 446.719	Negative charged surface: 185.841	Volume: 345.75
Hydrophobic surface: 486.943	Hydrophilic surface: 151.398

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.