ASINEX-ZINC04599047

MMsINC code: MMs00354985

• Type: Neutral
• Formula: C₂₄H₃₁N
• SMILES: n1cc(ccc1\C=C\c1ccccc1)C1CCC(CC1)CCCCC
• InChI: InChI=1/C24H31N/c1-2-3-5-8-21-11-14-22(15-12-21)23-16-18-24(25-19-23)17-13-20-9-6-4-7-10-20/h4,6-7,9-10,13,16-19,21-22H,2-3,5,8,11-12,14-15H2,1H3/b17-13+/t21-,22-

Potential Energy
Epot(MMFF94)=65.9054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.519 g/mol
• logS: -7.73757
• SlogP: 7.1061
• Reactive groups: 0

Topological Properties

• Globularity: 0.0263975
• Sterimol/B1: 2.81883
• Sterimol/B2: 3.29784
• Sterimol/B3: 4.6308
• Sterimol/B4: 6.03749
• Sterimol/L: 23.4595

Surface and Volume Properties

• Accessible surface: 681.985
• Positive charged surface: 473.432
• Negative charged surface: 208.553
• Volume: 374.5
• Hydrophobic surface: 646.133
• Hydrophilic surface: 35.852

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: 1