NCID-ZINC06003570

MMsINC code: MMs02514998

• Type: Neutral
• Formula: C₂₆H₂₅NO₂
• SMILES: Oc1cc2CCC3C4C\C(=C\c5ccc(cc5)C#N)\C(=O)C4(CCC3c2cc1)C
• InChI: InChI=1/C26H25NO2/c1-26-11-10-22-21-9-7-20(28)13-18(21)6-8-23(22)24(26)14-19(25(26)29)12-16-2-4-17(15-27)5-3-16/h2-5,7,9,12-13,22-24,28H,6,8,10-11,14H2,1H3/b19-12+/t22-,23-,24+,26+/m1/s1

Potential Energy
Epot(MMFF94)=141.567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.491 g/mol
• logS: -6.54505
• SlogP: 5.38255
• Reactive groups: 1

Topological Properties

• Globularity: 0.0508532
• Sterimol/B1: 2.03234
• Sterimol/B2: 3.75899
• Sterimol/B3: 4.98273
• Sterimol/B4: 7.69055
• Sterimol/L: 18.2123

Surface and Volume Properties

• Accessible surface: 637.741
• Positive charged surface: 374.655
• Negative charged surface: 263.086
• Volume: 379.5
• Hydrophobic surface: 458.228
• Hydrophilic surface: 179.513

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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