PUBCHEM-ZINC02020583

MMsINC code: MMs02855884

• Type: Neutral
• Formula: C₂₁H₂₉N
• SMILES: N1(CCCCC1)C1(C2CC3CC1CC(C2)C3)c1ccccc1
• InChI: InChI=1/C21H29N/c1-3-7-18(8-4-1)21(22-9-5-2-6-10-22)19-12-16-11-17(14-19)15-20(21)13-16/h1,3-4,7-8,16-17,19-20H,2,5-6,9-15H2/t16-,17+,19-,20+,21-

Potential Energy
Epot(MMFF94)=94.4508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.47 g/mol
• logS: -4.71152
• SlogP: 5.1354
• Reactive groups: 0

Topological Properties

• Globularity: 0.364607
• Sterimol/B1: 2.52316
• Sterimol/B2: 3.62404
• Sterimol/B3: 3.62508
• Sterimol/B4: 8.67362
• Sterimol/L: 11.7146

Surface and Volume Properties

• Accessible surface: 495.151
• Positive charged surface: 377.517
• Negative charged surface: 117.634
• Volume: 311.875
• Hydrophobic surface: 495.151
• Hydrophilic surface: 0

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0