ANALYTICONDISCOVERY-ZINC03838907

MMsINC code: MMs00026275

• Type: Neutral
• Formula: C₂₄H₂₉F₂N₅O₅
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CC(N(C1)C(=O)c1n(ccc1)C)C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C24H29F2N5O5/c1-13(2)20(23(34)36-4)29-21(32)19-11-15(12-31(19)22(33)18-6-5-9-30(18)3)27-24(35)28-17-8-7-14(25)10-16(17)26/h5-10,13,15,19-20H,11-12H2,1-4H3,(H,29,32)(H2,27,28,35)/t15-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=123.36 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.522 g/mol
• logS: -4.00488
• SlogP: 2.3811
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559825
• Sterimol/B1: 2.36247
• Sterimol/B2: 3.70333
• Sterimol/B3: 5.81553
• Sterimol/B4: 9.95701
• Sterimol/L: 21.5907

Surface and Volume Properties

• Accessible surface: 795.765
• Positive charged surface: 515.593
• Negative charged surface: 280.172
• Volume: 450.875
• Hydrophobic surface: 606.885
• Hydrophilic surface: 188.88

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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