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MMsINC code: MMs01844188

Type: Neutral
Formula: C₁₉H₂₄N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CCN(CC1)C)C

InChI:

InChI=1/C19H24N6O2/c1-13-6-4-5-7-14(13)12-25-15-16(23(3)19(27)21-17(15)26)20-18(25)24-10-8-22(2)9-11-24/h4-7H,8-12H2,1-3H3,(H,21,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6676 kcal/mol

Physical Properties
Molecular Weight: 368.441 g/mol	logS: -3.61202	SlogP: 1.55762	Reactive groups: 0

Topological Properties
Globularity: 0.159691	Sterimol/B1: 2.72441	Sterimol/B2: 3.63689	Sterimol/B3: 4.9585
Sterimol/B4: 9.28212	Sterimol/L: 14.1902

Surface and Volume Properties
Accessible surface: 589.317	Positive charged surface: 454.957	Negative charged surface: 134.36	Volume: 351.125
Hydrophobic surface: 454.626	Hydrophilic surface: 134.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01844189
IBS-ZINC02364255