PUBCHEM-ZINC03733574

MMsINC code: MMs03062377

• Type: Neutral
• Formula: C₉H₁₉N
• SMILES: N1CCC(C)C1C(C)(C)C
• InChI: InChI=1/C9H19N/c1-7-5-6-10-8(7)9(2,3)4/h7-8,10H,5-6H2,1-4H3/t7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=135.616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.258 g/mol
• logS: -1.04415
• SlogP: 2.0305
• Reactive groups: 0

Topological Properties

• Globularity: 0.316138
• Sterimol/B1: 2.16827
• Sterimol/B2: 3.2234
• Sterimol/B3: 3.44713
• Sterimol/B4: 5.72039
• Sterimol/L: 9.22071

Surface and Volume Properties

• Accessible surface: 337.739
• Positive charged surface: 266.041
• Negative charged surface: 71.6983
• Volume: 166.625
• Hydrophobic surface: 257.194
• Hydrophilic surface: 80.545

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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