MMsINC Database Search


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MMsINC code: MMs03692453

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

OCC(NC(=O)c1cc2c(nc1)cccc2)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C21H21N3O3/c1-24(13-15-7-3-2-4-8-15)21(27)19(14-25)23-20(26)17-11-16-9-5-6-10-18(16)22-12-17/h2-12,19,25H,13-14H2,1H3,(H,23,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.445 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -3.75149	SlogP: 2.2505	Reactive groups: 0

Topological Properties
Globularity: 0.0674177	Sterimol/B1: 3.27864	Sterimol/B2: 3.31762	Sterimol/B3: 4.2849
Sterimol/B4: 7.66879	Sterimol/L: 18.4312

Surface and Volume Properties
Accessible surface: 634.854	Positive charged surface: 400.982	Negative charged surface: 228.611	Volume: 348.875
Hydrophobic surface: 508.937	Hydrophilic surface: 125.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.