MMsINC Database Search


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MMsINC code: MMs01655422

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9921 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.78513	SlogP: 2.17394	Reactive groups: 0

Topological Properties
Globularity: 0.0261738	Sterimol/B1: 3.0818	Sterimol/B2: 3.57959	Sterimol/B3: 3.63886
Sterimol/B4: 5.68018	Sterimol/L: 21.1723

Surface and Volume Properties
Accessible surface: 632.24	Positive charged surface: 393.055	Negative charged surface: 239.185	Volume: 344.75
Hydrophobic surface: 482.331	Hydrophilic surface: 149.909

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.