MMsINC Database Search


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MMsINC code: MMs02041177

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc(C)c(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H19N5/c1-13-4-8-17(9-5-13)25-20-18(11-23-25)19(21-12-22-20)24-16-7-6-14(2)15(3)10-16/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)=107.832 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -6.40617	SlogP: 4.48436	Reactive groups: 0

Topological Properties
Globularity: 0.0222004	Sterimol/B1: 3.14629	Sterimol/B2: 3.26594	Sterimol/B3: 3.52815
Sterimol/B4: 5.36773	Sterimol/L: 19.4085

Surface and Volume Properties
Accessible surface: 606.238	Positive charged surface: 389.651	Negative charged surface: 210.637	Volume: 329.625
Hydrophobic surface: 531.582	Hydrophilic surface: 74.656

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.