PUBCHEM-ZINC04157626

MMsINC code: MMs03094709

• Type: Neutral
• Formula: C₃₅H₃₇N₃O₄
• SMILES: O(Cc1ccccc1)C=1c2n(C=CC=1)c(cn2)C(CC(=O)NC(CCc1ccccc1)C)c1cc(OC)cc(OC)c1
• InChI: InChI=1/C35H37N3O4/c1-25(16-17-26-11-6-4-7-12-26)37-34(39)22-31(28-19-29(40-2)21-30(20-28)41-3)32-23-36-35-33(15-10-18-38(32)35)42-24-27-13-8-5-9-14-27/h4-15,18-21,23,25,31H,16-17,22,24H2,1-3H3,(H,37,39)/t25-,31-/m0/s1

Potential Energy
Epot(MMFF94)=140.614 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.698 g/mol
• logS: -6.81404
• SlogP: 6.86817
• Reactive groups: 0

Topological Properties

• Globularity: 0.121104
• Sterimol/B1: 1.99451
• Sterimol/B2: 5.06829
• Sterimol/B3: 9.66346
• Sterimol/B4: 9.79679
• Sterimol/L: 23.7584

Surface and Volume Properties

• Accessible surface: 977.947
• Positive charged surface: 654.393
• Negative charged surface: 323.555
• Volume: 568.125
• Hydrophobic surface: 887.659
• Hydrophilic surface: 90.288

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 2
• Oprea's lead like rule: 0