ACROSORGANICS-ZINC01641432

MMsINC code: MMs00010117

• Type: Neutral
• Formula: C₇H₁₈N₂
• SMILES: N(CCNC)(CC)CC
• InChI: InChI=1/C7H18N2/c1-4-9(5-2)7-6-8-3/h8H,4-7H2,1-3H3

Potential Energy
Epot(MMFF94)=18.4478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.235 g/mol
• logS: 0.09021
• SlogP: 0.5476
• Reactive groups: 0

Topological Properties

• Globularity: 0.113749
• Sterimol/B1: 2.10949
• Sterimol/B2: 2.55156
• Sterimol/B3: 3.55154
• Sterimol/B4: 6.66518
• Sterimol/L: 10.997

Surface and Volume Properties

• Accessible surface: 365.81
• Positive charged surface: 313.787
• Negative charged surface: 52.0229
• Volume: 162.75
• Hydrophobic surface: 294.462
• Hydrophilic surface: 71.348

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