APOLLO-ZINC00153938

MMsINC code: MMs00044159

• Type: Neutral
• Formula: C₉H₁₅N₂+
• SMILES: [NH3+]Cc1cc(N(C)C)ccc1
• InChI: InChI=1/C9H14N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,7,10H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=29.9374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.233 g/mol
• logS: -0.95282
• SlogP: 0.7609
• Reactive groups: 0

Topological Properties

• Globularity: 0.0663951
• Sterimol/B1: 2.43311
• Sterimol/B2: 2.92684
• Sterimol/B3: 4.17262
• Sterimol/B4: 4.60394
• Sterimol/L: 11.2695

Surface and Volume Properties

• Accessible surface: 373.721
• Positive charged surface: 318.312
• Negative charged surface: 55.409
• Volume: 172.75
• Hydrophobic surface: 293.355
• Hydrophilic surface: 80.366

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