FDA-ZINC06021033

MMsINC code: MMs01727527

• Type: Neutral
• Formula: C₉H₁₄N+
• SMILES: [NH3+]C(Cc1ccccc1)C
• InChI: InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=24.337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.218 g/mol
• logS: -1.41409
• SlogP: 0.85947
• Reactive groups: 0

Topological Properties

• Globularity: 0.143901
• Sterimol/B1: 2.96598
• Sterimol/B2: 3.40451
• Sterimol/B3: 3.56594
• Sterimol/B4: 3.81022
• Sterimol/L: 11.232

Surface and Volume Properties

• Accessible surface: 352.473
• Positive charged surface: 246.25
• Negative charged surface: 106.224
• Volume: 160
• Hydrophobic surface: 278.57
• Hydrophilic surface: 73.903

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