APOLLO-ZINC00279374

MMsINC code: MMs00048630

• Type: Ionized
• Formula: C₇H₁₉N₃+2
• SMILES: [NH3+]CCN1CC[NH+](CC1)C
• InChI: InChI=1/C7H17N3/c1-9-4-6-10(3-2-8)7-5-9/h2-8H2,1H3/p+2

Potential Energy
Epot(MMFF94)=59.0851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.25 g/mol
• logS: 0.82226
• SlogP: -2.9414
• Reactive groups: 0

Topological Properties

• Globularity: 0.0743829
• Sterimol/B1: 2.86271
• Sterimol/B2: 3.03779
• Sterimol/B3: 3.33649
• Sterimol/B4: 4.05966
• Sterimol/L: 12.1815

Surface and Volume Properties

• Accessible surface: 367.091
• Positive charged surface: 363.895
• Negative charged surface: 3.19591
• Volume: 169.125
• Hydrophobic surface: 239.431
• Hydrophilic surface: 127.66

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