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MMsINC code: MMs01132795

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O=C(N(CCC(=O)NCCc1ncccc1)CC)c1nccnc1

InChI:

InChI=1/C17H21N5O2/c1-2-22(17(24)15-13-18-10-11-20-15)12-7-16(23)21-9-6-14-5-3-4-8-19-14/h3-5,8,10-11,13H,2,6-7,9,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6913 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -0.16751	SlogP: 1.08267	Reactive groups: 0

Topological Properties
Globularity: 0.0361564	Sterimol/B1: 2.35047	Sterimol/B2: 2.72765	Sterimol/B3: 4.26681
Sterimol/B4: 6.77154	Sterimol/L: 20.7478

Surface and Volume Properties
Accessible surface: 615.153	Positive charged surface: 465.613	Negative charged surface: 149.539	Volume: 321.5
Hydrophobic surface: 487.513	Hydrophilic surface: 127.64

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: no related molecules available.