CHEMSTAR-ZINC04015535

MMsINC code: MMs01086932

• Type: Neutral
• Formula: C₃₄H₃₂N₆O₇
• SMILES: O1C(CO)C(OC(=O)c2ccccc2)CC1n1c2nc(nc(OC(=O)N(c3ccccc3)c3ccccc3)c2nc1)NC(=O)C(C)C
• InChI: InChI=1/C34H32N6O7/c1-21(2)30(42)37-33-36-29-28(31(38-33)47-34(44)40(23-14-8-4-9-15-23)24-16-10-5-11-17-24)35-20-39(29)27-18-25(26(19-41)45-27)46-32(43)22-12-6-3-7-13-22/h3-17,20-21,25-27,41H,18-19H2,1-2H3,(H,36,37,38,42)/t25-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=191.347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 636.665 g/mol
• logS: -8.96856
• SlogP: 5.3588
• Reactive groups: 0

Topological Properties

• Globularity: 0.111655
• Sterimol/B1: 2.48181
• Sterimol/B2: 4.54378
• Sterimol/B3: 7.53738
• Sterimol/B4: 13.9903
• Sterimol/L: 21.7707

Surface and Volume Properties

• Accessible surface: 1001.2
• Positive charged surface: 649.634
• Negative charged surface: 351.565
• Volume: 587.375
• Hydrophobic surface: 776.673
• Hydrophilic surface: 224.527

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0