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MMsINC code: MMs00319210

Type: Ionized
Formula: C₁₇H₂₈N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC)C[NH+]1CC(CC(C1)C)C)C

InChI:

InChI=1/C17H27N5O2/c1-6-22-13(10-21-8-11(2)7-12(3)9-21)18-15-14(22)16(23)20(5)17(24)19(15)4/h11-12H,6-10H2,1-5H3/p+1/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.7942 kcal/mol

Physical Properties
Molecular Weight: 334.444 g/mol	logS: -1.85211	SlogP: 1.1384	Reactive groups: 0

Topological Properties
Globularity: 0.122148	Sterimol/B1: 2.48332	Sterimol/B2: 4.22356	Sterimol/B3: 4.56304
Sterimol/B4: 9.02833	Sterimol/L: 15.4388

Surface and Volume Properties
Accessible surface: 599.774	Positive charged surface: 488.683	Negative charged surface: 111.091	Volume: 337.875
Hydrophobic surface: 449.074	Hydrophilic surface: 150.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00319209
ASINEX-ZINC04225206