FRINTON-ZINC04226766

MMsINC code: MMs01728089

• Type: Neutral
• Formula: C₉H₂₂N₂
• SMILES: N(CCCCCN)(CC)CC
• InChI: InChI=1/C9H22N2/c1-3-11(4-2)9-7-5-6-8-10/h3-10H2,1-2H3

Potential Energy
Epot(MMFF94)=7.47399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.289 g/mol
• logS: -0.43952
• SlogP: 1.4572
• Reactive groups: 0

Topological Properties

• Globularity: 0.0608243
• Sterimol/B1: 2.14371
• Sterimol/B2: 2.547
• Sterimol/B3: 3.60075
• Sterimol/B4: 6.63866
• Sterimol/L: 13.3544

Surface and Volume Properties

• Accessible surface: 425.957
• Positive charged surface: 353.633
• Negative charged surface: 72.3236
• Volume: 196
• Hydrophobic surface: 311.507
• Hydrophilic surface: 114.45

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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