NCID-ZINC01755792

MMsINC code: MMs02364528

• Type: Neutral
• Formula: C₁₃H₂₂N+
• SMILES: [NH+](Cc1ccc(cc1)C(C)(C)C)(C)C
• InChI: InChI=1/C13H21N/c1-13(2,3)12-8-6-11(7-9-12)10-14(4)5/h6-9H,10H2,1-5H3/p+1

Potential Energy
Epot(MMFF94)=42.3207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.326 g/mol
• logS: -3.25152
• SlogP: 1.895
• Reactive groups: 0

Topological Properties

• Globularity: 0.101444
• Sterimol/B1: 2.29353
• Sterimol/B2: 3.15282
• Sterimol/B3: 4.07518
• Sterimol/B4: 4.79379
• Sterimol/L: 13.398

Surface and Volume Properties

• Accessible surface: 452.569
• Positive charged surface: 361
• Negative charged surface: 91.569
• Volume: 232
• Hydrophobic surface: 351.319
• Hydrophilic surface: 101.25

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