MMsINC Database Search


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MMsINC code: MMs01955863

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NCC(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O2/c1-13(2)12-21-19(24)16-6-4-5-7-17(16)20-22-18(23-25-20)15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1945 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -7.38837	SlogP: 4.09782	Reactive groups: 0

Topological Properties
Globularity: 0.0365015	Sterimol/B1: 2.70253	Sterimol/B2: 3.82127	Sterimol/B3: 4.069
Sterimol/B4: 8.59925	Sterimol/L: 18.1987

Surface and Volume Properties
Accessible surface: 632.14	Positive charged surface: 381.027	Negative charged surface: 251.114	Volume: 334.875
Hydrophobic surface: 526.491	Hydrophilic surface: 105.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.