CHEMDIV-ZINC04794413

MMsINC code: MMs00957262

• Type: Neutral
• Formula: C₃₂H₃₄FN₅O₂
• SMILES: Fc1ccccc1N1CCN(CC1)CCCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c([nH]c1)cccc2
• InChI: InChI=1/C32H34FN5O2/c1-36-30(25-21-35-27-13-6-4-9-22(25)27)29(23-10-2-3-11-24(23)32(36)40)31(39)34-15-8-16-37-17-19-38(20-18-37)28-14-7-5-12-26(28)33/h2-7,9-14,21,29-30,35H,8,15-20H2,1H3,(H,34,39)/t29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=180.985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 539.655 g/mol
• logS: -5.97905
• SlogP: 4.6415
• Reactive groups: 0

Topological Properties

• Globularity: 0.0839275
• Sterimol/B1: 2.31157
• Sterimol/B2: 3.23197
• Sterimol/B3: 8.16446
• Sterimol/B4: 8.93492
• Sterimol/L: 22.7423

Surface and Volume Properties

• Accessible surface: 870.125
• Positive charged surface: 578.149
• Negative charged surface: 288.048
• Volume: 523.25
• Hydrophobic surface: 769.264
• Hydrophilic surface: 100.861

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0