OAKWOOD-ZINC04290665

MMsINC code: MMs02551249

• Type: Ionized
• Formula: C₉H₂₁N₂+
• SMILES: [NH2+](CCNC)C1CCCCC1
• InChI: InChI=1/C9H20N2/c1-10-7-8-11-9-5-3-2-4-6-9/h9-11H,2-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=17.8138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.281 g/mol
• logS: -0.57117
• SlogP: 0.1019
• Reactive groups: 0

Topological Properties

• Globularity: 0.0565324
• Sterimol/B1: 2.87505
• Sterimol/B2: 2.92212
• Sterimol/B3: 3.74014
• Sterimol/B4: 3.87449
• Sterimol/L: 13.8827

Surface and Volume Properties

• Accessible surface: 408.002
• Positive charged surface: 369.265
• Negative charged surface: 38.7366
• Volume: 188.125
• Hydrophobic surface: 355.811
• Hydrophilic surface: 52.191

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