MMsINC Database Search


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MMsINC code: MMs00583251

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O=C(NCc1ccccc1)c1n(nc(c1)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C20H20N4O2/c1-24-18(20(26)22-14-16-10-6-3-7-11-16)12-17(23-24)19(25)21-13-15-8-4-2-5-9-15/h2-12H,13-14H2,1H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8359 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -3.84883	SlogP: 3.1721	Reactive groups: 0

Topological Properties
Globularity: 0.0424548	Sterimol/B1: 1.969	Sterimol/B2: 3.66295	Sterimol/B3: 3.69527
Sterimol/B4: 8.28583	Sterimol/L: 19.9707

Surface and Volume Properties
Accessible surface: 660.89	Positive charged surface: 405.745	Negative charged surface: 255.145	Volume: 343.875
Hydrophobic surface: 540.055	Hydrophilic surface: 120.835

Pharmacophoric Properties
Hydrogen bond donors: 2	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.