APOLLO-ZINC00165949

MMsINC code: MMs00047967

• Type: Neutral
• Formula: C₇H₁₃N₂+
• SMILES: [NH3+]Cc1n(C)c(cc1)C
• InChI: InChI=1/C7H12N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,5,8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-0.51763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.195 g/mol
• logS: 0.17105
• SlogP: 0.70102
• Reactive groups: 0

Topological Properties

• Globularity: 0.103992
• Sterimol/B1: 2.46694
• Sterimol/B2: 3.02367
• Sterimol/B3: 3.69015
• Sterimol/B4: 4.20184
• Sterimol/L: 10.2246

Surface and Volume Properties

• Accessible surface: 331.604
• Positive charged surface: 260.51
• Negative charged surface: 71.094
• Volume: 142.5
• Hydrophobic surface: 242.836
• Hydrophilic surface: 88.768

Pharmacophoric Properties

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