NCID-ZINC01748855

MMsINC code: MMs02361569

• Type: Tautomer
• Formula: C₇H₁₆N+
• SMILES: [NH2+]1CCC(CC1)CC
• InChI: InChI=1/C7H15N/c1-2-7-3-5-8-6-4-7/h7-8H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=4.82874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.212 g/mol
• logS: -1.11768
• SlogP: 0.3698
• Reactive groups: 0

Topological Properties

• Globularity: 0.147625
• Sterimol/B1: 2.71622
• Sterimol/B2: 3.03759
• Sterimol/B3: 3.48854
• Sterimol/B4: 4.12278
• Sterimol/L: 10.0345

Surface and Volume Properties

• Accessible surface: 318.288
• Positive charged surface: 283.786
• Negative charged surface: 34.5024
• Volume: 139.75
• Hydrophobic surface: 241.757
• Hydrophilic surface: 76.531

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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