NCID-ZINC01648994

MMsINC code: MMs02289035

• Type: Ionized
• Formula: C₇H₁₇N₂+
• SMILES: [NH+]1(CCCC1)CCNC
• InChI: InChI=1/C7H16N2/c1-8-4-7-9-5-2-3-6-9/h8H,2-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=22.3346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.227 g/mol
• logS: 0.21664
• SlogP: -1.1155
• Reactive groups: 0

Topological Properties

• Globularity: 0.0927784
• Sterimol/B1: 2.65726
• Sterimol/B2: 3.11162
• Sterimol/B3: 3.20386
• Sterimol/B4: 3.69822
• Sterimol/L: 12.056

Surface and Volume Properties

• Accessible surface: 354.696
• Positive charged surface: 329.207
• Negative charged surface: 25.4899
• Volume: 154.25
• Hydrophobic surface: 302.129
• Hydrophilic surface: 52.567

Pharmacophoric Properties

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