PUBCHEM-ZINC05648726

MMsINC code: MMs03335140

• Type: Neutral
• Formula: C₆H₁₅N
• SMILES: NC(CCC)CC
• InChI: InChI=1/C6H15N/c1-3-5-6(7)4-2/h6H,3-5,7H2,1-2H3/t6-/m1/s1

Potential Energy
Epot(MMFF94)=-1.63189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.193 g/mol
• logS: -0.85508
• SlogP: 1.5238
• Reactive groups: 0

Topological Properties

• Globularity: 0.112111
• Sterimol/B1: 2.83789
• Sterimol/B2: 3.03169
• Sterimol/B3: 3.0317
• Sterimol/B4: 3.74126
• Sterimol/L: 10.8888

Surface and Volume Properties

• Accessible surface: 315.643
• Positive charged surface: 245.488
• Negative charged surface: 70.1549
• Volume: 129.5
• Hydrophobic surface: 224.423
• Hydrophilic surface: 91.22

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