MMsINC Database Search


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MMsINC code: MMs00851571

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1c(cc(cc1C)C)C)-c1ccccc1

InChI:

InChI=1/C20H19N5/c1-13-9-14(2)18(15(3)10-13)24-19-17-11-23-25(20(17)22-12-21-19)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.97 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.77927	SlogP: 4.48436	Reactive groups: 0

Topological Properties
Globularity: 0.0440951	Sterimol/B1: 2.40859	Sterimol/B2: 3.23442	Sterimol/B3: 4.30803
Sterimol/B4: 5.63585	Sterimol/L: 18.438

Surface and Volume Properties
Accessible surface: 585.449	Positive charged surface: 370.695	Negative charged surface: 210.979	Volume: 328.625
Hydrophobic surface: 527.641	Hydrophilic surface: 57.808

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.