PUBCHEM-ZINC06190512

MMsINC code: MMs03590729

• Type: Neutral
• Formula: C₃₁H₄₁N₅O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C31H41N5O5/c1-19(2)15-25(28(38)34-24(27(32)37)16-20-11-7-6-8-12-20)35-29(39)26(36-30(40)41-31(3,4)5)17-21-18-33-23-14-10-9-13-22(21)23/h6-14,18-19,24-26,33H,15-17H2,1-5H3,(H2,32,37)(H,34,38)(H,35,39)(H,36,40)/t24-,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=145.311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.699 g/mol
• logS: -6.95332
• SlogP: 3.34734
• Reactive groups: 0

Topological Properties

• Globularity: 0.209012
• Sterimol/B1: 3.65111
• Sterimol/B2: 4.4349
• Sterimol/B3: 8.34479
• Sterimol/B4: 11.4507
• Sterimol/L: 16.7932

Surface and Volume Properties

• Accessible surface: 904.033
• Positive charged surface: 573.216
• Negative charged surface: 326.383
• Volume: 554.625
• Hydrophobic surface: 624.135
• Hydrophilic surface: 279.898

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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