MMsINC Database Search


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MMsINC code: MMs00269627

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

o1nc(nc1CCC(=O)Nc1ccc(NC(=O)C)cc1)-c1cc(ccc1)C

InChI:

InChI=1/C20H20N4O3/c1-13-4-3-5-15(12-13)20-23-19(27-24-20)11-10-18(26)22-17-8-6-16(7-9-17)21-14(2)25/h3-9,12H,10-11H2,1-2H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9539 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -5.78048	SlogP: 3.57469	Reactive groups: 0

Topological Properties
Globularity: 0.0196525	Sterimol/B1: 2.51568	Sterimol/B2: 3.289	Sterimol/B3: 3.64271
Sterimol/B4: 5.54754	Sterimol/L: 23.4755

Surface and Volume Properties
Accessible surface: 669.024	Positive charged surface: 401.648	Negative charged surface: 267.376	Volume: 344.75
Hydrophobic surface: 529.361	Hydrophilic surface: 139.663

Pharmacophoric Properties
Hydrogen bond donors: 2	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.