NCID-ZINC01690699

MMsINC code: MMs02322935

• Type: Neutral
• Formula: C₃₄H₂₄N₆O₂
• SMILES: O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2
• InChI: InChI=1/C34H24N6O2/c41-33(35-25-9-5-7-23(19-25)31-37-27-11-1-2-12-28(27)38-31)21-15-17-22(18-16-21)34(42)36-26-10-6-8-24(20-26)32-39-29-13-3-4-14-30(29)40-32/h1-20H,(H,35,41)(H,36,42)(H,37,38)(H,39,40)

Potential Energy
Epot(MMFF94)=148.778 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.606 g/mol
• logS: -11.5356
• SlogP: 7.2778
• Reactive groups: 0

Topological Properties

• Globularity: 0.00473866
• Sterimol/B1: 2.097
• Sterimol/B2: 3.20226
• Sterimol/B3: 3.63315
• Sterimol/B4: 9.77607
• Sterimol/L: 26.0822

Surface and Volume Properties

• Accessible surface: 903.426
• Positive charged surface: 489.597
• Negative charged surface: 413.829
• Volume: 518.125
• Hydrophobic surface: 761.57
• Hydrophilic surface: 141.856

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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