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MMsINC code: MMs01937283

Type: Neutral
Formula: C₁₉H₂₄N₆O

SMILES:

O1CCN(CC1)CCNc1ncnc2n(c(C)c(c12)C)-c1ccncc1

InChI:

InChI=1/C19H24N6O/c1-14-15(2)25(16-3-5-20-6-4-16)19-17(14)18(22-13-23-19)21-7-8-24-9-11-26-12-10-24/h3-6,13H,7-12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.642 kcal/mol

Physical Properties
Molecular Weight: 352.442 g/mol	logS: -3.04538	SlogP: 2.17644	Reactive groups: 0

Topological Properties
Globularity: 0.0336304	Sterimol/B1: 2.22451	Sterimol/B2: 2.81984	Sterimol/B3: 3.69159
Sterimol/B4: 7.73725	Sterimol/L: 18.8281

Surface and Volume Properties
Accessible surface: 632.419	Positive charged surface: 513.145	Negative charged surface: 113.469	Volume: 348.875
Hydrophobic surface: 533.706	Hydrophilic surface: 98.713

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

MMs01937284
IBS-ZINC05302816