CHEMDIV-ZINC05021880

MMsINC code: MMs00979311

• Type: Neutral
• Formula: C₂₅H₂₈F₂N₂+2
• SMILES: Fc1cc(ccc1)C1[NH+](CCC[NH+]1Cc1ccc(F)cc1)Cc1ccc(cc1)C
• InChI: InChI=1/C25H26F2N2/c1-19-6-8-20(9-7-19)17-28-14-3-15-29(18-21-10-12-23(26)13-11-21)25(28)22-4-2-5-24(27)16-22/h2,4-13,16,25H,3,14-15,17-18H2,1H3/p+2/t25-/m1/s1

Potential Energy
Epot(MMFF94)=35.2589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.509 g/mol
• logS: -5.93646
• SlogP: 3.47402
• Reactive groups: 0

Topological Properties

• Globularity: 0.12461
• Sterimol/B1: 3.11672
• Sterimol/B2: 4.14886
• Sterimol/B3: 5.55369
• Sterimol/B4: 7.96577
• Sterimol/L: 18.3225

Surface and Volume Properties

• Accessible surface: 669.584
• Positive charged surface: 404.14
• Negative charged surface: 265.444
• Volume: 402
• Hydrophobic surface: 650.926
• Hydrophilic surface: 18.658

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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