NCID-ZINC01576547

MMsINC code: MMs02235104

• Type: Neutral
• Formula: C₉H₂₁N
• SMILES: N(C(C)C)CCCCCC
• InChI: InChI=1/C9H21N/c1-4-5-6-7-8-10-9(2)3/h9-10H,4-8H2,1-3H3

Potential Energy
Epot(MMFF94)=-4.39648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.274 g/mol
• logS: -2.08654
• SlogP: 2.5647
• Reactive groups: 0

Topological Properties

• Globularity: 0.0518447
• Sterimol/B1: 2.69434
• Sterimol/B2: 3.18543
• Sterimol/B3: 3.32573
• Sterimol/B4: 3.65611
• Sterimol/L: 14.5489

Surface and Volume Properties

• Accessible surface: 414.951
• Positive charged surface: 329.662
• Negative charged surface: 85.2882
• Volume: 184.25
• Hydrophobic surface: 334.954
• Hydrophilic surface: 79.997

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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