CHEMDIV-ZINC05043946

MMsINC code: MMs00982883

• Type: Neutral
• Formula: C₂₄H₃₂FN₃O₂
• SMILES: Fc1ccccc1-c1oc(C)c(n1)CN1CCC(CC1)C(=O)NC1CCCCC1C
• InChI: InChI=1/C24H32FN3O2/c1-16-7-3-6-10-21(16)26-23(29)18-11-13-28(14-12-18)15-22-17(2)30-24(27-22)19-8-4-5-9-20(19)25/h4-5,8-9,16,18,21H,3,6-7,10-15H2,1-2H3,(H,26,29)/t16-,21-/m0/s1

Potential Energy
Epot(MMFF94)=70.8317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.537 g/mol
• logS: -5.67215
• SlogP: 4.96242
• Reactive groups: 0

Topological Properties

• Globularity: 0.0808682
• Sterimol/B1: 2.21333
• Sterimol/B2: 3.67709
• Sterimol/B3: 6.5682
• Sterimol/B4: 7.39475
• Sterimol/L: 20.1109

Surface and Volume Properties

• Accessible surface: 719.662
• Positive charged surface: 503.989
• Negative charged surface: 215.673
• Volume: 411.5
• Hydrophobic surface: 639.671
• Hydrophilic surface: 79.991

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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