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MMsINC code: MMs02073294

Type: Neutral
Formula: C₁₇H₂₇N₇O₃

SMILES:

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

InChI:

InChI=1/C17H27N7O3/c1-3-4-5-6-24-13-14(21(2)17(27)20-15(13)26)19-16(24)23-9-7-22(8-10-23)11-12(18)25/h3-11H2,1-2H3,(H2,18,25)(H,20,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5262 kcal/mol

Physical Properties
Molecular Weight: 377.449 g/mol	logS: -3.20818	SlogP: 0.2466	Reactive groups: 0

Topological Properties
Globularity: 0.099676	Sterimol/B1: 2.15093	Sterimol/B2: 2.98529	Sterimol/B3: 4.33557
Sterimol/B4: 12.7334	Sterimol/L: 16.1525

Surface and Volume Properties
Accessible surface: 654.278	Positive charged surface: 520.436	Negative charged surface: 133.841	Volume: 354.625
Hydrophobic surface: 388.822	Hydrophilic surface: 265.456

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02073295
IFLAB-ZINC05147887