NCID-ZINC05822466

MMsINC code: MMs02502412

• Type: Neutral
• Formula: C₃₂H₂₈N₆O₅
• SMILES: O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C(N)Cc3c4c([nH]c3)cccc4)C2=O)C(O)(CC)C1=O
• InChI: InChI=1/C32H28N6O5/c1-2-32(42)23-12-27-28-21(15-38(27)30(40)22(23)16-43-31(32)41)20(19-8-4-6-10-26(19)36-28)14-35-37-29(39)24(33)11-17-13-34-25-9-5-3-7-18(17)25/h3-10,12-14,24,34,42H,2,11,15-16,33H2,1H3,(H,37,39)/b35-14-/t24-,32-/m0/s1

Potential Energy
Epot(MMFF94)=188.869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 576.613 g/mol
• logS: -6.61354
• SlogP: 2.69377
• Reactive groups: 0

Topological Properties

• Globularity: 0.0882612
• Sterimol/B1: 2.82813
• Sterimol/B2: 5.13233
• Sterimol/B3: 5.16786
• Sterimol/B4: 8.45595
• Sterimol/L: 21.9208

Surface and Volume Properties

• Accessible surface: 839.82
• Positive charged surface: 510.402
• Negative charged surface: 322.167
• Volume: 522
• Hydrophobic surface: 515.299
• Hydrophilic surface: 324.521

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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