SIAL-ZINC04535883

MMsINC code: MMs03919277

• Type: Neutral
• Formula: C₃₄H₃₈N₆O₅
• SMILES: O(C)c1cc(NC(=O)C(NC(=O)C(NC(OCc2ccccc2)=O)Cc2ccccc2)CCCNC(N)=N)cc2c1cccc2
• InChI: InChI=1/C34H38N6O5/c1-44-30-21-26(20-25-15-8-9-16-27(25)30)38-31(41)28(17-10-18-37-33(35)36)39-32(42)29(19-23-11-4-2-5-12-23)40-34(43)45-22-24-13-6-3-7-14-24/h2-9,11-16,20-21,28-29H,10,17-19,22H2,1H3,(H,38,41)(H,39,42)(H,40,43)(H4,35,36,37)/t28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=109.258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.715 g/mol
• logS: -8.25854
• SlogP: 4.33904
• Reactive groups: 0

Topological Properties

• Globularity: 0.0933693
• Sterimol/B1: 5.75641
• Sterimol/B2: 6.19024
• Sterimol/B3: 7.44386
• Sterimol/B4: 8.82772
• Sterimol/L: 23.4459

Surface and Volume Properties

• Accessible surface: 1005.72
• Positive charged surface: 647.671
• Negative charged surface: 348.24
• Volume: 587.5
• Hydrophobic surface: 752.752
• Hydrophilic surface: 252.968

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• 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: 3
• Oprea's lead like rule: 0