ASINEX-ZINC02073051

MMsINC code: MMs00263300

• Type: Neutral
• Formula: C₂₅H₂₆N₂O
• SMILES: O=C(NC1CCCCC1C)c1c2CCc3c(-c2nc2c1cccc2)cccc3
• InChI: InChI=1/C25H26N2O/c1-16-8-2-6-12-21(16)27-25(28)23-19-11-5-7-13-22(19)26-24-18-10-4-3-9-17(18)14-15-20(23)24/h3-5,7,9-11,13,16,21H,2,6,8,12,14-15H2,1H3,(H,27,28)/t16-,21-/m1/s1

Potential Energy
Epot(MMFF94)=82.4909 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.496 g/mol
• logS: -6.71999
• SlogP: 5.30884
• Reactive groups: 0

Topological Properties

• Globularity: 0.0565977
• Sterimol/B1: 2.27612
• Sterimol/B2: 2.68021
• Sterimol/B3: 4.80688
• Sterimol/B4: 9.96456
• Sterimol/L: 17.0043

Surface and Volume Properties

• Accessible surface: 634.474
• Positive charged surface: 401.874
• Negative charged surface: 222.51
• Volume: 377.5
• Hydrophobic surface: 564.884
• Hydrophilic surface: 69.59

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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