OTAVA-ZINC06143477

MMsINC code: MMs02605888

• Type: Neutral
• Formula: C₂₆H₂₉FN₂O₄
• SMILES: Fc1ccc(cc1)C1N(CCCN2CCOCC2)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C
• InChI: InChI=1/C26H29FN2O4/c1-17-4-5-18(2)21(16-17)24(30)22-23(19-6-8-20(27)9-7-19)29(26(32)25(22)31)11-3-10-28-12-14-33-15-13-28/h4-9,16,22-23H,3,10-15H2,1-2H3/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=109.801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.526 g/mol
• logS: -5.3949
• SlogP: 3.21184
• Reactive groups: 0

Topological Properties

• Globularity: 0.108471
• Sterimol/B1: 3.46252
• Sterimol/B2: 4.89239
• Sterimol/B3: 6.20931
• Sterimol/B4: 8.16653
• Sterimol/L: 18.8051

Surface and Volume Properties

• Accessible surface: 743.433
• Positive charged surface: 481.218
• Negative charged surface: 262.216
• Volume: 432.875
• Hydrophobic surface: 650.709
• Hydrophilic surface: 92.724

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1