ACROSORGANICS-ZINC00157529

MMsINC code: MMs00005699

• Type: Ionized
• Formula: C₆H₁₇N₃+2
• SMILES: [NH2+]1CCN(CC1)CC[NH3+]
• InChI: InChI=1/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2/p+2

Potential Energy
Epot(MMFF94)=54.4838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.223 g/mol
• logS: 0.95321
• SlogP: -2.8927
• Reactive groups: 0

Topological Properties

• Globularity: 0.0924829
• Sterimol/B1: 2.58137
• Sterimol/B2: 2.65067
• Sterimol/B3: 3.26216
• Sterimol/B4: 4.81714
• Sterimol/L: 10.9379

Surface and Volume Properties

• Accessible surface: 346.218
• Positive charged surface: 343.405
• Negative charged surface: 2.81308
• Volume: 150
• Hydrophobic surface: 205.575
• Hydrophilic surface: 140.643

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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