ACDBLOCKS-ZINC03734428

MMsINC code: MMs00001551

• Type: Neutral
• Formula: C₉H₁₉N
• SMILES: N1CCCCC1CC(C)C
• InChI: InChI=1/C9H19N/c1-8(2)7-9-5-3-4-6-10-9/h8-10H,3-7H2,1-2H3/t9-/m0/s1

Potential Energy
Epot(MMFF94)=6.56612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.258 g/mol
• logS: -1.67105
• SlogP: 2.1746
• Reactive groups: 0

Topological Properties

• Globularity: 0.162758
• Sterimol/B1: 1.99636
• Sterimol/B2: 3.18058
• Sterimol/B3: 4.25038
• Sterimol/B4: 4.62973
• Sterimol/L: 11.2072

Surface and Volume Properties

• Accessible surface: 361.159
• Positive charged surface: 289.911
• Negative charged surface: 71.2484
• Volume: 173.5
• Hydrophobic surface: 305.952
• Hydrophilic surface: 55.207

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1