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MMsINC code: MMs00163482

Type: Neutral
Formula: C₁₉H₂₄N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)N1CCN(CC1)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.988 kcal/mol

Physical Properties
Molecular Weight: 368.441 g/mol	logS: -3.46531	SlogP: 1.6393	Reactive groups: 0

Topological Properties
Globularity: 0.116287	Sterimol/B1: 3.49651	Sterimol/B2: 3.92851	Sterimol/B3: 4.99614
Sterimol/B4: 8.12102	Sterimol/L: 15.5582

Surface and Volume Properties
Accessible surface: 598.352	Positive charged surface: 445.002	Negative charged surface: 153.349	Volume: 352
Hydrophobic surface: 435.215	Hydrophilic surface: 163.137

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

MMs00163483
ASINEX-ZINC00785078