MMsINC Database Search


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MMsINC code: MMs00269351

Type: Ionized
Formula: C₁₇H₂₈N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCC)C[NH+]1CCCCC1C)C

InChI:

InChI=1/C17H27N5O2/c1-5-9-22-13(11-21-10-7-6-8-12(21)2)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.874 kcal/mol

Physical Properties
Molecular Weight: 334.444 g/mol	logS: -1.97755	SlogP: 1.425	Reactive groups: 0

Topological Properties
Globularity: 0.119981	Sterimol/B1: 2.01753	Sterimol/B2: 4.18376	Sterimol/B3: 4.26838
Sterimol/B4: 10.5619	Sterimol/L: 14.9623

Surface and Volume Properties
Accessible surface: 586.924	Positive charged surface: 476.83	Negative charged surface: 110.094	Volume: 338.375
Hydrophobic surface: 462.998	Hydrophilic surface: 123.926

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

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:

MMs00269350
ASINEX-ZINC02334765