ANALYTICONDISCOVERY-ZINC05414553

MMsINC code: MMs00036972

• Type: Neutral
• Formula: C₂₄H₂₅FN₄O₄
• SMILES: Fc1cc(ccc1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)c1ccccc1
• InChI: InChI=1/C24H25FN4O4/c25-18-9-4-8-17(14-18)24(33)29-13-12-28(23(32)16-6-2-1-3-7-16)15-20(29)22(31)27-19-10-5-11-26-21(19)30/h1-4,6-9,14,19-20H,5,10-13,15H2,(H,26,30)(H,27,31)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=203.036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.486 g/mol
• logS: -4.60084
• SlogP: 1.1873
• Reactive groups: 0

Topological Properties

• Globularity: 0.0982802
• Sterimol/B1: 2.55883
• Sterimol/B2: 3.39735
• Sterimol/B3: 3.55015
• Sterimol/B4: 11.5484
• Sterimol/L: 15.6724

Surface and Volume Properties

• Accessible surface: 699.757
• Positive charged surface: 448.612
• Negative charged surface: 251.145
• Volume: 407.875
• Hydrophobic surface: 568.264
• Hydrophilic surface: 131.493

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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