NCID-ZINC01634320

MMsINC code: MMs02278374

• Type: Tautomer
• Formula: C₈H₂₀N+
• SMILES: [NH2+](C(CCCCC)C)C
• InChI: InChI=1/C8H19N/c1-4-5-6-7-8(2)9-3/h8-9H,4-7H2,1-3H3/p+1/t8-/m1/s1

Potential Energy
Epot(MMFF94)=4.52865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.255 g/mol
• logS: -1.73494
• SlogP: 1.1484
• Reactive groups: 0

Topological Properties

• Globularity: 0.0646574
• Sterimol/B1: 2.62078
• Sterimol/B2: 2.99032
• Sterimol/B3: 3.78712
• Sterimol/B4: 4.0513
• Sterimol/L: 12.6342

Surface and Volume Properties

• Accessible surface: 385.561
• Positive charged surface: 330.779
• Negative charged surface: 54.782
• Volume: 170.75
• Hydrophobic surface: 299.65
• Hydrophilic surface: 85.911

Pharmacophoric Properties

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