MMsINC Database Search


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MMsINC code: MMs01741763

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

Oc1c(cc(cc1\C=N\c1ncc(cc1)C)C)\C=N\c1ncc(cc1)C

InChI:

InChI=1/C21H20N4O/c1-14-4-6-19(22-10-14)24-12-17-8-16(3)9-18(21(17)26)13-25-20-7-5-15(2)11-23-20/h4-13,26H,1-3H3/b24-12+,25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2106 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -3.77351	SlogP: 4.60866	Reactive groups: 0

Topological Properties
Globularity: 0.00555735	Sterimol/B1: 2.51232	Sterimol/B2: 2.51502	Sterimol/B3: 2.62471
Sterimol/B4: 10.2705	Sterimol/L: 19.2542

Surface and Volume Properties
Accessible surface: 657.634	Positive charged surface: 455.56	Negative charged surface: 202.075	Volume: 348.625
Hydrophobic surface: 571.367	Hydrophilic surface: 86.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.