ANALYTICONDISCOVERY-ZINC04201100

MMsINC code: MMs00029760

• Type: Neutral
• Formula: C₂₃H₂₆F₂N₆O₅
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CCN(C(=O)c2nccnc2)C1C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C23H26F2N6O5/c1-12(2)18(22(34)36-3)30-20(32)19-16(6-9-31(19)21(33)17-11-26-7-8-27-17)29-23(35)28-15-5-4-13(24)10-14(15)25/h4-5,7-8,10-12,16,18-19H,6,9H2,1-3H3,(H,30,32)(H2,28,29,35)/t16-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=138.821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.494 g/mol
• logS: -3.15137
• SlogP: 1.4734
• Reactive groups: 0

Topological Properties

• Globularity: 0.118308
• Sterimol/B1: 3.73717
• Sterimol/B2: 5.32159
• Sterimol/B3: 6.28984
• Sterimol/B4: 8.00846
• Sterimol/L: 19.3154

Surface and Volume Properties

• Accessible surface: 762.422
• Positive charged surface: 524.297
• Negative charged surface: 238.125
• Volume: 442
• Hydrophobic surface: 588.283
• Hydrophilic surface: 174.139

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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