ACROSORGANICS-ZINC01555530

MMsINC code: MMs00009171

• Type: Ionized
• Formula: C₄H₁₅N₃+2
• SMILES: [NH3+]CCNCC[NH3+]
• InChI: InChI=1/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2/p+2

Potential Energy
Epot(MMFF94)=30.0176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.185 g/mol
• logS: 1.30858
• SlogP: -2.9402
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573646
• Sterimol/B1: 2.27394
• Sterimol/B2: 2.48644
• Sterimol/B3: 2.71207
• Sterimol/B4: 3.13961
• Sterimol/L: 11.7085

Surface and Volume Properties

• Accessible surface: 327.255
• Positive charged surface: 321.188
• Negative charged surface: 6.0671
• Volume: 125
• Hydrophobic surface: 141.783
• Hydrophilic surface: 185.472

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