PUBCHEM-ZINC06909971

MMsINC code: MMs03900014

• Type: Neutral
• Formula: C₂₁H₂₆FN₃O₄
• SMILES: Fc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C21H26FN3O4/c1-12(2)9-15(20(27)25-8-4-5-17(25)21(28)29)23-19(26)18-11-13-10-14(22)6-7-16(13)24(18)3/h6-7,10-12,15,17H,4-5,8-9H2,1-3H3,(H,23,26)(H,28,29)/t15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=98.7014 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.454 g/mol
• logS: -4.33704
• SlogP: 2.8967
• Reactive groups: 0

Topological Properties

• Globularity: 0.11758
• Sterimol/B1: 1.969
• Sterimol/B2: 3.2007
• Sterimol/B3: 5.34601
• Sterimol/B4: 9.64694
• Sterimol/L: 17.9396

Surface and Volume Properties

• Accessible surface: 644.043
• Positive charged surface: 390.276
• Negative charged surface: 247.504
• Volume: 376.125
• Hydrophobic surface: 481.235
• Hydrophilic surface: 162.808

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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