ANALYTICONDISCOVERY-ZINC04221903

MMsINC code: MMs00030297

• Type: Neutral
• Formula: C₂₄H₂₄ClF₃N₆O₃
• SMILES: Clc1ccc(N2C(=O)C3N(CCC(NC(=O)C4CCN(CC4)c4nc(ccn4)C(F)(F)F)C3)C2=O)cc1
• InChI: InChI=1/C24H24ClF3N6O3/c25-15-1-3-17(4-2-15)34-21(36)18-13-16(8-12-33(18)23(34)37)30-20(35)14-6-10-32(11-7-14)22-29-9-5-19(31-22)24(26,27)28/h1-5,9,14,16,18H,6-8,10-13H2,(H,30,35)/t16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=112.663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.942 g/mol
• logS: -5.95628
• SlogP: 3.7927
• Reactive groups: 0

Topological Properties

• Globularity: 0.0537454
• Sterimol/B1: 2.55445
• Sterimol/B2: 4.98183
• Sterimol/B3: 5.82354
• Sterimol/B4: 6.19898
• Sterimol/L: 22.6656

Surface and Volume Properties

• Accessible surface: 768.639
• Positive charged surface: 430.499
• Negative charged surface: 338.14
• Volume: 442.625
• Hydrophobic surface: 544.864
• Hydrophilic surface: 223.775

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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