NCID-ZINC05581757

MMsINC code: MMs02478032

• Type: Neutral
• Formula: C₂₈H₃₂N₄O₆
• SMILES: O(C(=O)C(NC(=O)C)CC1c2c(NC1c1[nH]c3c(cccc3)c1CC(NC(=O)C)C(OC)=O)cccc2)C
• InChI: InChI=1/C28H32N4O6/c1-15(33)29-23(27(35)37-3)13-19-17-9-5-7-11-21(17)31-25(19)26-20(18-10-6-8-12-22(18)32-26)14-24(28(36)38-4)30-16(2)34/h5-12,19,23-25,31-32H,13-14H2,1-4H3,(H,29,33)(H,30,34)/t19-,23+,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=149.218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.586 g/mol
• logS: -4.86349
• SlogP: 2.80177
• Reactive groups: 0

Topological Properties

• Globularity: 0.575663
• Sterimol/B1: 2.56816
• Sterimol/B2: 3.36607
• Sterimol/B3: 8.99008
• Sterimol/B4: 10.7851
• Sterimol/L: 15.2673

Surface and Volume Properties

• Accessible surface: 804.668
• Positive charged surface: 529.589
• Negative charged surface: 273.663
• Volume: 489.5
• Hydrophobic surface: 654.625
• Hydrophilic surface: 150.043

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0