OAKWOOD-ZINC02243737

MMsINC code: MMs02543361

• Type: Tautomer
• Formula: C₉H₂₂N₂+2
• SMILES: [NH2+]1CCC[NH+](CC1)CCCC
• InChI: InChI=1/C9H20N2/c1-2-3-7-11-8-4-5-10-6-9-11/h10H,2-9H2,1H3/p+2

Potential Energy
Epot(MMFF94)=50.8313 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.289 g/mol
• logS: -0.6014
• SlogP: -1.3615
• Reactive groups: 0

Topological Properties

• Globularity: 0.0835412
• Sterimol/B1: 2.75889
• Sterimol/B2: 3.4622
• Sterimol/B3: 3.77567
• Sterimol/B4: 4.17407
• Sterimol/L: 12.9711

Surface and Volume Properties

• Accessible surface: 398.536
• Positive charged surface: 360.514
• Negative charged surface: 38.0215
• Volume: 192.5
• Hydrophobic surface: 303.943
• Hydrophilic surface: 94.593

Pharmacophoric Properties

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