MMsINC Database Search


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MMsINC code: MMs00138439

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C1CC(Cc2nc(ncc12)NC(=O)c1c2c(ccc1)cccc2)(C)C

InChI:

InChI=1/C21H19N3O2/c1-21(2)10-17-16(18(25)11-21)12-22-20(23-17)24-19(26)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12H,10-11H2,1-2H3,(H,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4327 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -6.49318	SlogP: 4.03717	Reactive groups: 0

Topological Properties
Globularity: 0.0213081	Sterimol/B1: 1.969	Sterimol/B2: 4.7595	Sterimol/B3: 4.91568
Sterimol/B4: 5.09554	Sterimol/L: 18.1496

Surface and Volume Properties
Accessible surface: 594.476	Positive charged surface: 356.619	Negative charged surface: 226.109	Volume: 328.25
Hydrophobic surface: 455.885	Hydrophilic surface: 138.591

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.