PUBCHEM-ZINC03915009

MMsINC code: MMs03084563

• Type: Neutral
• Formula: C₃₀H₂₃F₆N₃O
• SMILES: FC(F)(F)c1cc(ccc1)C=1CCC(NC(=O)c2ccc(Nc3c4c(ncc3)cc(cc4)C(F)(F)F)cc2)CC=1
• InChI: InChI=1/C30H23F6N3O/c31-29(32,33)21-3-1-2-20(16-21)18-4-9-24(10-5-18)39-28(40)19-6-11-23(12-7-19)38-26-14-15-37-27-17-22(30(34,35)36)8-13-25(26)27/h1-4,6-8,11-17,24H,5,9-10H2,(H,37,38)(H,39,40)/t24-/m1/s1

Potential Energy
Epot(MMFF94)=156.842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.522 g/mol
• logS: -8.25073
• SlogP: 9.0049
• Reactive groups: 0

Topological Properties

• Globularity: 0.0270107
• Sterimol/B1: 2.41244
• Sterimol/B2: 4.1873
• Sterimol/B3: 5.07823
• Sterimol/B4: 6.21714
• Sterimol/L: 26.2774

Surface and Volume Properties

• Accessible surface: 832.687
• Positive charged surface: 392.914
• Negative charged surface: 434.007
• Volume: 473.5
• Hydrophobic surface: 549.252
• Hydrophilic surface: 283.435

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0