TYGER-ZINC04204183

MMsINC code: MMs03950664

• Type: Ionized
• Formula: C₉H₂₃N₃+2
• SMILES: [NH3+]CCCCC[NH+]1CCNCC1
• InChI: InChI=1/C9H21N3/c10-4-2-1-3-7-12-8-5-11-6-9-12/h11H,1-10H2/p+2

Potential Energy
Epot(MMFF94)=46.7969 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.304 g/mol
• logS: 0.3479
• SlogP: -2.1133
• Reactive groups: 0

Topological Properties

• Globularity: 0.0523093
• Sterimol/B1: 2.56957
• Sterimol/B2: 2.92122
• Sterimol/B3: 3.67565
• Sterimol/B4: 4.67167
• Sterimol/L: 14.5301

Surface and Volume Properties

• Accessible surface: 432.555
• Positive charged surface: 414.131
• Negative charged surface: 18.4241
• Volume: 202.125
• Hydrophobic surface: 300.749
• Hydrophilic surface: 131.806

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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