MMsINC Database Search


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MMsINC code: MMs03751323

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(C)c1c(cccc1OC)-c1c(C)c(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C21H19N3O2/c1-13-18(15-10-7-11-17(25-2)20(15)26-3)16(12-22)21(23)24-19(13)14-8-5-4-6-9-14/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)=120.212 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.5926	SlogP: 4.1951	Reactive groups: 0

Topological Properties
Globularity: 0.131491	Sterimol/B1: 3.64073	Sterimol/B2: 4.03208	Sterimol/B3: 5.45992
Sterimol/B4: 7.23599	Sterimol/L: 15.9253

Surface and Volume Properties
Accessible surface: 591.721	Positive charged surface: 382.679	Negative charged surface: 206.428	Volume: 337.625
Hydrophobic surface: 446.044	Hydrophilic surface: 145.677

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.