NCID-ZINC01871233

MMsINC code: MMs02376328

• Type: Neutral
• Formula: C₃₃H₃₂N₆O₂
• SMILES: O=C(Nc1cc2c(nc(cc2N)C)cc1)C(Cc1ccccc1)(CC=C)C(=O)Nc1cc2c(nc(cc2N)C)cc1
• InChI: InChI=1/C33H32N6O2/c1-4-14-33(19-22-8-6-5-7-9-22,31(40)38-23-10-12-29-25(17-23)27(34)15-20(2)36-29)32(41)39-24-11-13-30-26(18-24)28(35)16-21(3)37-30/h4-13,15-18H,1,14,19H2,2-3H3,(H2,34,36)(H2,35,37)(H,38,40)(H,39,41)

Potential Energy
Epot(MMFF94)=183.173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.659 g/mol
• logS: -7.29448
• SlogP: 5.94661
• Reactive groups: 0

Topological Properties

• Globularity: 0.126272
• Sterimol/B1: 3.4583
• Sterimol/B2: 4.26452
• Sterimol/B3: 7.12518
• Sterimol/B4: 7.99842
• Sterimol/L: 22.2845

Surface and Volume Properties

• Accessible surface: 850.861
• Positive charged surface: 519.331
• Negative charged surface: 320.942
• Volume: 529
• Hydrophobic surface: 646.789
• Hydrophilic surface: 204.072

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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