OAKWOOD-ZINC04290661

MMsINC code: MMs02551243

• Type: Ionized
• Formula: C₉H₂₃N₂+
• SMILES: [NH2+](CCCCCC)CCNC
• InChI: InChI=1/C9H22N2/c1-3-4-5-6-7-11-9-8-10-2/h10-11H,3-9H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=11.8362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.297 g/mol
• logS: -1.17467
• SlogP: 0.3495
• Reactive groups: 0

Topological Properties

• Globularity: 0.0275862
• Sterimol/B1: 2.22147
• Sterimol/B2: 2.43785
• Sterimol/B3: 2.5688
• Sterimol/B4: 3.36947
• Sterimol/L: 17.1842

Surface and Volume Properties

• Accessible surface: 454.372
• Positive charged surface: 408.786
• Negative charged surface: 45.586
• Volume: 202.875
• Hydrophobic surface: 373.048
• Hydrophilic surface: 81.324

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