NCID-ZINC03814435

MMsINC code: MMs02381071

• Type: Neutral
• Formula: C₂₈H₂₆N₄O₄
• SMILES: O1C2n3c4c(c5c(c6c7c(n(c46)C1(C)C(OC)C(NC)C2)cccc7)C(O)NC5=O)c1c3cccc1
• InChI: InChI=1/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=159.553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.54 g/mol
• logS: -6.20835
• SlogP: 4.3474
• Reactive groups: 0

Topological Properties

• Globularity: 0.183815
• Sterimol/B1: 2.22217
• Sterimol/B2: 4.04453
• Sterimol/B3: 6.99499
• Sterimol/B4: 8.42318
• Sterimol/L: 15.191

Surface and Volume Properties

• Accessible surface: 639.808
• Positive charged surface: 428.486
• Negative charged surface: 197.843
• Volume: 437.5
• Hydrophobic surface: 502.567
• Hydrophilic surface: 137.241

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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