ANALYTICONDISCOVERY-ZINC03840108

MMsINC code: MMs00027001

• Type: Neutral
• Formula: C₂₄H₂₅FN₄O₅
• SMILES: Fc1cc(NC(=O)NC2C=C(CC(O)C2O)C(=O)N2Cc3c(CC2C(=O)N)cccc3)ccc1
• InChI: InChI=1/C24H25FN4O5/c25-16-6-3-7-17(11-16)27-24(34)28-18-8-15(10-20(30)21(18)31)23(33)29-12-14-5-2-1-4-13(14)9-19(29)22(26)32/h1-8,11,18-21,30-31H,9-10,12H2,(H2,26,32)(H2,27,28,34)/t18-,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=155.013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.485 g/mol
• logS: -4.16117
• SlogP: 1.07287
• Reactive groups: 0

Topological Properties

• Globularity: 0.194896
• Sterimol/B1: 2.38259
• Sterimol/B2: 3.04894
• Sterimol/B3: 5.88546
• Sterimol/B4: 11.1715
• Sterimol/L: 15.8228

Surface and Volume Properties

• Accessible surface: 683.282
• Positive charged surface: 422.665
• Negative charged surface: 260.617
• Volume: 418.125
• Hydrophobic surface: 445.208
• Hydrophilic surface: 238.074

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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