MMsINC Database Search


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MMsINC code: MMs01921002

Type: Neutral
Formula: C₁₇H₂₂N₆O₂

SMILES:

O=[N+]([O-])c1c(nc(nc1N)N1CCC(CC1)C)NCc1ccccc1

InChI:

InChI=1/C17H22N6O2/c1-12-7-9-22(10-8-12)17-20-15(18)14(23(24)25)16(21-17)19-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H3,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.33 kcal/mol

Physical Properties
Molecular Weight: 342.403 g/mol	logS: -4.78425	SlogP: 3.0818	Reactive groups: 0

Topological Properties
Globularity: 0.0547823	Sterimol/B1: 2.28483	Sterimol/B2: 3.60583	Sterimol/B3: 3.685
Sterimol/B4: 8.55729	Sterimol/L: 17.5549

Surface and Volume Properties
Accessible surface: 610.902	Positive charged surface: 398.686	Negative charged surface: 212.216	Volume: 324
Hydrophobic surface: 403.55	Hydrophilic surface: 207.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.