SIAL-ZINC04530102

MMsINC code: MMs03917410

• Type: Ionized
• Formula: C₈H₂₄N₄+2
• SMILES: [NH2+](CCCC[NH2+]CCN)CCN
• InChI: InChI=1/C8H22N4/c9-3-7-11-5-1-2-6-12-8-4-10/h11-12H,1-10H2/p+2

Potential Energy
Epot(MMFF94)=34.0516 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.308 g/mol
• logS: 1.1381
• SlogP: -3.1892
• Reactive groups: 0

Topological Properties

• Globularity: 0.0239844
• Sterimol/B1: 2.23954
• Sterimol/B2: 2.36982
• Sterimol/B3: 2.43338
• Sterimol/B4: 3.0377
• Sterimol/L: 17.8631

Surface and Volume Properties

• Accessible surface: 473.418
• Positive charged surface: 435.686
• Negative charged surface: 37.7319
• Volume: 210
• Hydrophobic surface: 263.789
• Hydrophilic surface: 209.629

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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